6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile

C9H7N5OS — CID 62898094

IUPAC6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile
SMILESCn1c(Sc2ccc(C#N)cn2)n[nH]c1=O
InChIInChI=1S/C9H7N5OS/c1-14-8(15)12-13-9(14)16-7-3-2-6(4-10)5-11-7/h2-3,5H,1H3,(H,12,15)
InChIKeyDLCUMMORQHKRNN-UHFFFAOYSA-N
MW233.26 g/mol
LogP0.53
Rot. Bonds2

About 6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile

6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile (PubChem CID 62898094) has the molecular formula C9H7N5OS and a molecular weight of 233.26 g/mol. Its IUPAC name is 6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile
PubChem CID62898094
Molecular FormulaC9H7N5OS
Molecular Weight233.26 g/mol
Exact Mass233.04
IUPAC Name6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile
SMILESCn1c(Sc2ccc(C#N)cn2)n[nH]c1=O
InChIInChI=1S/C9H7N5OS/c1-14-8(15)12-13-9(14)16-7-3-2-6(4-10)5-11-7/h2-3,5H,1H3,(H,12,15)
InChIKeyDLCUMMORQHKRNN-UHFFFAOYSA-N
XLogP0.53
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile 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 6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile (CID 62898094) is 6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile is Cn1c(Sc2ccc(C#N)cn2)n[nH]c1=O.
What is the InChIKey of 6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile?
The InChIKey is DLCUMMORQHKRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5OS/c1-14-8(15)12-13-9(14)16-7-3-2-6(4-10)5-11-7/h2-3,5H,1H3,(H,12,15).
What are the key properties of 6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile?
6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile has a molecular weight of 233.26 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 62898094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).