2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile

C9H8N6S — CID 121238705

IUPAC2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2ccncc2)n1N
InChIInChI=1S/C9H8N6S/c10-3-6-16-9-14-13-8(15(9)11)7-1-4-12-5-2-7/h1-2,4-5H,6,11H2
InChIKeyMBMMNDFSSBLWED-UHFFFAOYSA-N
MW232.27 g/mol
LogP0.67
Rot. Bonds3

About 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile

2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (PubChem CID 121238705) has the molecular formula C9H8N6S and a molecular weight of 232.27 g/mol. Its IUPAC name is 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
PubChem CID121238705
Molecular FormulaC9H8N6S
Molecular Weight232.27 g/mol
Exact Mass232.05
IUPAC Name2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2ccncc2)n1N
InChIInChI=1S/C9H8N6S/c10-3-6-16-9-14-13-8(15(9)11)7-1-4-12-5-2-7/h1-2,4-5H,6,11H2
InChIKeyMBMMNDFSSBLWED-UHFFFAOYSA-N
XLogP0.67
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7170309
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 937718
3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 807941
3-pentylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 19194699
3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 19194701
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4767527
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 7369444
3-(4-fluorophenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30861692
2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070858
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4017321
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3145851
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 1051724

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (CID 121238705) is 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is N#CCSc1nnc(-c2ccncc2)n1N.
What is the InChIKey of 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The InChIKey is MBMMNDFSSBLWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6S/c10-3-6-16-9-14-13-8(15(9)11)7-1-4-12-5-2-7/h1-2,4-5H,6,11H2.
What are the key properties of 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile has a molecular weight of 232.27 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 121238705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).