Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:139344 - (
S
,
S
)-paclobutrazol
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
(
S
,
S
)-paclobutrazol
ChEBI ID
CHEBI:139344
ChEBI ASCII Name
(S,S)-paclobutrazol
Definition
A 1-(4-chlorophenyl)-4,4-dimethyl-2-(1
H
-1,2,4-triazol-1-yl)pentan-3-ol in which both stereocentres have
S
configuration.
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Formula
C15H20ClN3O
Net Charge
0
Average Mass
293.792
Monoisotopic Mass
293.12949
InChI
InChI=1S/C15H20ClN3O/c1-
15(2,3)
14(20)
13(19-
10-
17-
9-
18-
19)
8-
11-
4-
6-
12(16)
7-
5-
11/h4-
7,9-
10,13-
14,20H,8H2,1-
3H3/t13-
,14+/m0/s1
InChIKey
RMOGWMIKYWRTKW-UONOGXRCSA-N
SMILES
C([C@@H]([C@H](C(C)(C)C)O)N1N=CN=C1)C2=CC=C(C=C2)Cl
ChEBI Ontology
Outgoing
(
S
,
S
)-paclobutrazol (
CHEBI:139344
)
is a
1-(4-chlorophenyl)-4,4-dimethyl-2-(1
H
-1,2,4-triazol-1-yl)pentan-3-ol (
CHEBI:139343
)
(
S
,
S
)-paclobutrazol (
CHEBI:139344
)
is enantiomer of
(
R
,
R
)-paclobutrazol (
CHEBI:139345
)
Incoming
paclobutrazol (
CHEBI:73162
)
has part
(
S
,
S
)-paclobutrazol (
CHEBI:139344
)
(
R
,
R
)-paclobutrazol (
CHEBI:139345
)
is enantiomer of
(
S
,
S
)-paclobutrazol (
CHEBI:139344
)
IUPAC Name
(2
S
,3
S
)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1
H
-1,2,4-triazol-1-yl)pentan-3-ol
Synonyms
Sources
(2
S
,3
S
)-paclobutrazol
ChEBI
Caswell No. 628C
ChEBI
Registry Number
Type
Source
5041783
Reaxys Registry Number
Reaxys
Citation
Type
Source
25820472
PubMed citation
Europe PMC
Last Modified
21 December 2017