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

C14H11ClN4S — CID 963518

IUPAC4-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESClc1ccc(CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIInChI=1S/C14H11ClN4S/c15-12-3-1-10(2-4-12)9-20-14-17-13(18-19-14)11-5-7-16-8-6-11/h1-8H,9H2,(H,17,18,19)
InChIKeyOTAZVDJVZRRSKT-UHFFFAOYSA-N
MW302.79 g/mol
LogP3.81
Rot. Bonds4

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

4-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 963518) has the molecular formula C14H11ClN4S and a molecular weight of 302.79 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID963518
Molecular FormulaC14H11ClN4S
Molecular Weight302.79 g/mol
Exact Mass302.04
IUPAC Name4-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESClc1ccc(CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIInChI=1S/C14H11ClN4S/c15-12-3-1-10(2-4-12)9-20-14-17-13(18-19-14)11-5-7-16-8-6-11/h1-8H,9H2,(H,17,18,19)
InChIKeyOTAZVDJVZRRSKT-UHFFFAOYSA-N
XLogP3.81
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 4-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine (CID 963518) is 4-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 4-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine is Clc1ccc(CSc2n[nH]c(-c3ccncc3)n2)cc1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is OTAZVDJVZRRSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4S/c15-12-3-1-10(2-4-12)9-20-14-17-13(18-19-14)11-5-7-16-8-6-11/h1-8H,9H2,(H,17,18,19).
What are the key properties of 4-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
4-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 302.79 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 963518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).