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

C16H13N5S — CID 933825

IUPAC4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccncc1
InChIInChI=1S/C16H13N5S/c1-21-15(14-6-8-18-9-7-14)19-20-16(21)22-11-13-4-2-12(10-17)3-5-13/h2-9H,11H2,1H3
InChIKeyPZRQUCYZFBDGLL-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.04
Rot. Bonds4

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

4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 933825) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID933825
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccncc1
InChIInChI=1S/C16H13N5S/c1-21-15(14-6-8-18-9-7-14)19-20-16(21)22-11-13-4-2-12(10-17)3-5-13/h2-9H,11H2,1H3
InChIKeyPZRQUCYZFBDGLL-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

Analyze 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile 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 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 933825) is 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is Cn1c(SCc2ccc(C#N)cc2)nnc1-c1ccncc1.
What is the InChIKey of 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is PZRQUCYZFBDGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S/c1-21-15(14-6-8-18-9-7-14)19-20-16(21)22-11-13-4-2-12(10-17)3-5-13/h2-9H,11H2,1H3.
What are the key properties of 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
4-[(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 4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 933825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).