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

C10H9N5S — CID 3142760

IUPAC2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESCn1c(SCC#N)nnc1-c1cccnc1
InChIInChI=1S/C10H9N5S/c1-15-9(8-3-2-5-12-7-8)13-14-10(15)16-6-4-11/h2-3,5,7H,6H2,1H3
InChIKeyPQVFBCFJBMKGBE-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.49
Rot. Bonds3

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

2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (PubChem CID 3142760) has the molecular formula C10H9N5S and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
PubChem CID3142760
Molecular FormulaC10H9N5S
Molecular Weight231.28 g/mol
Exact Mass231.06
IUPAC Name2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESCn1c(SCC#N)nnc1-c1cccnc1
InChIInChI=1S/C10H9N5S/c1-15-9(8-3-2-5-12-7-8)13-14-10(15)16-6-4-11/h2-3,5,7H,6H2,1H3
InChIKeyPQVFBCFJBMKGBE-UHFFFAOYSA-N
XLogP1.49
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methyl-5-pyridin-3-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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (CID 3142760) is 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is Cn1c(SCC#N)nnc1-c1cccnc1.
What is the InChIKey of 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The InChIKey is PQVFBCFJBMKGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5S/c1-15-9(8-3-2-5-12-7-8)13-14-10(15)16-6-4-11/h2-3,5,7H,6H2,1H3.
What are the key properties of 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile has a molecular weight of 231.28 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 3142760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).