2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

C16H13N5S — CID 977416

IUPAC2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCn1c(SCc2ccccc2C#N)nnc1-c1ccncc1
InChIInChI=1S/C16H13N5S/c1-21-15(12-6-8-18-9-7-12)19-20-16(21)22-11-14-5-3-2-4-13(14)10-17/h2-9H,11H2,1H3
InChIKeyPCAJRENLLOVIFR-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.04
Rot. Bonds4

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

2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 977416) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID977416
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCn1c(SCc2ccccc2C#N)nnc1-c1ccncc1
InChIInChI=1S/C16H13N5S/c1-21-15(12-6-8-18-9-7-12)19-20-16(21)22-11-14-5-3-2-4-13(14)10-17/h2-9H,11H2,1H3
InChIKeyPCAJRENLLOVIFR-UHFFFAOYSA-N
XLogP3.04
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 977416) is 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is Cn1c(SCc2ccccc2C#N)nnc1-c1ccncc1.
What is the InChIKey of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is PCAJRENLLOVIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S/c1-21-15(12-6-8-18-9-7-12)19-20-16(21)22-11-14-5-3-2-4-13(14)10-17/h2-9H,11H2,1H3.
What are the key properties of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 307.38 g/mol, XLogP of 3.04, 4 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-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 977416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).