4-[5-(2-methylsulfanyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile

C14H10N6S — CID 46882342

IUPAC4-[5-(2-methylsulfanyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile
SMILESCSc1cc(-c2nc(-c3ccnc(C#N)c3)n[nH]2)ccn1
InChIInChI=1S/C14H10N6S/c1-21-12-7-10(3-5-17-12)14-18-13(19-20-14)9-2-4-16-11(6-9)8-15/h2-7H,1H3,(H,18,19,20)
InChIKeyPWEWJIJCNSJAPX-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.52
Rot. Bonds3

About 4-[5-(2-methylsulfanyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile

4-[5-(2-methylsulfanyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile (PubChem CID 46882342) has the molecular formula C14H10N6S and a molecular weight of 294.34 g/mol. Its IUPAC name is 4-[5-(2-methylsulfanyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[5-(2-methylsulfanyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile
PubChem CID46882342
Molecular FormulaC14H10N6S
Molecular Weight294.34 g/mol
Exact Mass294.07
IUPAC Name4-[5-(2-methylsulfanyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile
SMILESCSc1cc(-c2nc(-c3ccnc(C#N)c3)n[nH]2)ccn1
InChIInChI=1S/C14H10N6S/c1-21-12-7-10(3-5-17-12)14-18-13(19-20-14)9-2-4-16-11(6-9)8-15/h2-7H,1H3,(H,18,19,20)
InChIKeyPWEWJIJCNSJAPX-UHFFFAOYSA-N
XLogP2.52
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-(2-methylsulfanyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]pyridine-2-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 4-[5-(2-methylsulfanyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[5-(2-methylsulfanyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile (CID 46882342) is 4-[5-(2-methylsulfanyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[5-(2-methylsulfanyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[5-(2-methylsulfanyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile is CSc1cc(-c2nc(-c3ccnc(C#N)c3)n[nH]2)ccn1.
What is the InChIKey of 4-[5-(2-methylsulfanyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile?
The InChIKey is PWEWJIJCNSJAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6S/c1-21-12-7-10(3-5-17-12)14-18-13(19-20-14)9-2-4-16-11(6-9)8-15/h2-7H,1H3,(H,18,19,20).
What are the key properties of 4-[5-(2-methylsulfanyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile?
4-[5-(2-methylsulfanyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile has a molecular weight of 294.34 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methylsulfanyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 46882342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).