4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine

C18H15ClN6S — CID 86776911

IUPAC4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccc(-n2c(SCCn3cccn3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C18H15ClN6S/c19-15-2-4-16(5-3-15)25-17(14-6-9-20-10-7-14)22-23-18(25)26-13-12-24-11-1-8-21-24/h1-11H,12-13H2
InChIKeyWXLYMDLDARPWBE-UHFFFAOYSA-N
MW382.88 g/mol
LogP3.97
Rot. Bonds6

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

4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 86776911) has the molecular formula C18H15ClN6S and a molecular weight of 382.88 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID86776911
Molecular FormulaC18H15ClN6S
Molecular Weight382.88 g/mol
Exact Mass382.08
IUPAC Name4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccc(-n2c(SCCn3cccn3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C18H15ClN6S/c19-15-2-4-16(5-3-15)25-17(14-6-9-20-10-7-14)22-23-18(25)26-13-12-24-11-1-8-21-24/h1-11H,12-13H2
InChIKeyWXLYMDLDARPWBE-UHFFFAOYSA-N
XLogP3.97
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 78761427
4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 56528048
4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7855327
3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole
CID 52876088
4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112780241
1-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2411433
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 2443039
4-[4-(4-chlorophenyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 126109039
N-(4-chlorophenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4803428
4-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 1374593
N-(2-chloro-4,6-dimethylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1287266
3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 112795336

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (CID 86776911) is 4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is Clc1ccc(-n2c(SCCn3cccn3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is WXLYMDLDARPWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6S/c19-15-2-4-16(5-3-15)25-17(14-6-9-20-10-7-14)22-23-18(25)26-13-12-24-11-1-8-21-24/h1-11H,12-13H2.
What are the key properties of 4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 382.88 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 86776911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).