|
N8Z : Summary
Code
|
N8Z
|
One-letter code
|
X
|
Molecule name
|
5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol
|
Systematic names
|
|
Formula
|
C9 H12 Cl N5 S
|
Formal charge
|
0
|
Molecular weight
|
257.743 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CCn1c(S)nnc1c2nn(C)c(C)c2Cl |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCn1c(nnc1S)c2c(c(n(n2)C)C)Cl |
Canonical SMILES
|
CACTVS |
3.385 |
CCn1c(S)nnc1c2nn(C)c(C)c2Cl |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCn1c(nnc1S)c2c(c(n(n2)C)C)Cl |
|
IUPAC InChI | InChI=1S/C9H12ClN5S/c1-4-15-8(11-12-9(15)16)7-6(10)5(2)14(3)13-7/h4H2,1-3H3,(H,12,16) |
IUPAC InChI key | JETJARLUFXKWGL-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
28 (16 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2019-11-15
|
Last modified at
|
2020-10-09
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|