2-(3-benzylsulfanyl-1,2,4-triazol-4-yl)pyridine

C14H12N4S — CID 650266

IUPAC2-(3-benzylsulfanyl-1,2,4-triazol-4-yl)pyridine
SMILESc1ccc(CSc2nncn2-c2ccccn2)cc1
InChIInChI=1S/C14H12N4S/c1-2-6-12(7-3-1)10-19-14-17-16-11-18(14)13-8-4-5-9-15-13/h1-9,11H,10H2
InChIKeyDSPRGQGRAHHPRJ-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.95
Rot. Bonds4

About 2-(3-benzylsulfanyl-1,2,4-triazol-4-yl)pyridine

2-(3-benzylsulfanyl-1,2,4-triazol-4-yl)pyridine (PubChem CID 650266) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-(3-benzylsulfanyl-1,2,4-triazol-4-yl)pyridine.

Molecular Properties

Compound Name2-(3-benzylsulfanyl-1,2,4-triazol-4-yl)pyridine
PubChem CID650266
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name2-(3-benzylsulfanyl-1,2,4-triazol-4-yl)pyridine
SMILESc1ccc(CSc2nncn2-c2ccccn2)cc1
InChIInChI=1S/C14H12N4S/c1-2-6-12(7-3-1)10-19-14-17-16-11-18(14)13-8-4-5-9-15-13/h1-9,11H,10H2
InChIKeyDSPRGQGRAHHPRJ-UHFFFAOYSA-N
XLogP2.95
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfanyl-1,2,4-triazol-4-yl)pyridine?
The IUPAC name of 2-(3-benzylsulfanyl-1,2,4-triazol-4-yl)pyridine (CID 650266) is 2-(3-benzylsulfanyl-1,2,4-triazol-4-yl)pyridine.
What is the SMILES notation for 2-(3-benzylsulfanyl-1,2,4-triazol-4-yl)pyridine?
The canonical SMILES for 2-(3-benzylsulfanyl-1,2,4-triazol-4-yl)pyridine is c1ccc(CSc2nncn2-c2ccccn2)cc1.
What is the InChIKey of 2-(3-benzylsulfanyl-1,2,4-triazol-4-yl)pyridine?
The InChIKey is DSPRGQGRAHHPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c1-2-6-12(7-3-1)10-19-14-17-16-11-18(14)13-8-4-5-9-15-13/h1-9,11H,10H2.
What are the key properties of 2-(3-benzylsulfanyl-1,2,4-triazol-4-yl)pyridine?
2-(3-benzylsulfanyl-1,2,4-triazol-4-yl)pyridine has a molecular weight of 268.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfanyl-1,2,4-triazol-4-yl)pyridine is sourced from PubChem (CID 650266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).