4-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine

C14H12N4S — CID 884767

IUPAC4-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine
SMILESc1ccc(CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIInChI=1S/C14H12N4S/c1-2-4-11(5-3-1)10-19-14-16-13(17-18-14)12-6-8-15-9-7-12/h1-9H,10H2,(H,16,17,18)
InChIKeyJTTNDRXETJGQKP-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.16
Rot. Bonds4

About 4-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine

4-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine (PubChem CID 884767) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 4-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine.

Molecular Properties

Compound Name4-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine
PubChem CID884767
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name4-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine
SMILESc1ccc(CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIInChI=1S/C14H12N4S/c1-2-4-11(5-3-1)10-19-14-16-13(17-18-14)12-6-8-15-9-7-12/h1-9H,10H2,(H,16,17,18)
InChIKeyJTTNDRXETJGQKP-UHFFFAOYSA-N
XLogP3.16
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine?
The IUPAC name of 4-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine (CID 884767) is 4-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine.
What is the SMILES notation for 4-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine?
The canonical SMILES for 4-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine is c1ccc(CSc2n[nH]c(-c3ccncc3)n2)cc1.
What is the InChIKey of 4-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine?
The InChIKey is JTTNDRXETJGQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c1-2-4-11(5-3-1)10-19-14-16-13(17-18-14)12-6-8-15-9-7-12/h1-9H,10H2,(H,16,17,18).
What are the key properties of 4-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine?
4-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine has a molecular weight of 268.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine is sourced from PubChem (CID 884767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).