2-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]pyridine

C14H11ClN4S — CID 649856

IUPAC2-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]pyridine
SMILESClc1ccc(CSc2nncn2-c2ccccn2)cc1
InChIInChI=1S/C14H11ClN4S/c15-12-6-4-11(5-7-12)9-20-14-18-17-10-19(14)13-3-1-2-8-16-13/h1-8,10H,9H2
InChIKeyZRMJMDQYUJUGSS-UHFFFAOYSA-N
MW302.79 g/mol
LogP3.61
Rot. Bonds4

About 2-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]pyridine

2-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]pyridine (PubChem CID 649856) has the molecular formula C14H11ClN4S and a molecular weight of 302.79 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]pyridine.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]pyridine
PubChem CID649856
Molecular FormulaC14H11ClN4S
Molecular Weight302.79 g/mol
Exact Mass302.04
IUPAC Name2-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]pyridine
SMILESClc1ccc(CSc2nncn2-c2ccccn2)cc1
InChIInChI=1S/C14H11ClN4S/c15-12-6-4-11(5-7-12)9-20-14-18-17-10-19(14)13-3-1-2-8-16-13/h1-8,10H,9H2
InChIKeyZRMJMDQYUJUGSS-UHFFFAOYSA-N
XLogP3.61
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]pyridine?
The IUPAC name of 2-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]pyridine (CID 649856) is 2-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]pyridine.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]pyridine?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]pyridine is Clc1ccc(CSc2nncn2-c2ccccn2)cc1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]pyridine?
The InChIKey is ZRMJMDQYUJUGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4S/c15-12-6-4-11(5-7-12)9-20-14-18-17-10-19(14)13-3-1-2-8-16-13/h1-8,10H,9H2.
What are the key properties of 2-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]pyridine?
2-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]pyridine has a molecular weight of 302.79 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]pyridine is sourced from PubChem (CID 649856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).