3-[4-(4-chloro-3-methylphenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]pyridine

C16H15ClN4S — CID 4670763

IUPAC3-[4-(4-chloro-3-methylphenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]pyridine
SMILESCCSc1nnc(-c2cccnc2)n1-c1ccc(Cl)c(C)c1
InChIInChI=1S/C16H15ClN4S/c1-3-22-16-20-19-15(12-5-4-8-18-10-12)21(16)13-6-7-14(17)11(2)9-13/h4-10H,3H2,1-2H3
InChIKeyJITLKPIFUBUARO-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.40
Rot. Bonds4

About 3-[4-(4-chloro-3-methylphenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]pyridine

3-[4-(4-chloro-3-methylphenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 4670763) has the molecular formula C16H15ClN4S and a molecular weight of 330.84 g/mol. Its IUPAC name is 3-[4-(4-chloro-3-methylphenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-(4-chloro-3-methylphenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]pyridine
PubChem CID4670763
Molecular FormulaC16H15ClN4S
Molecular Weight330.84 g/mol
Exact Mass330.07
IUPAC Name3-[4-(4-chloro-3-methylphenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]pyridine
SMILESCCSc1nnc(-c2cccnc2)n1-c1ccc(Cl)c(C)c1
InChIInChI=1S/C16H15ClN4S/c1-3-22-16-20-19-15(12-5-4-8-18-10-12)21(16)13-6-7-14(17)11(2)9-13/h4-10H,3H2,1-2H3
InChIKeyJITLKPIFUBUARO-UHFFFAOYSA-N
XLogP4.40
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-3-methylphenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-(4-chloro-3-methylphenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]pyridine (CID 4670763) is 3-[4-(4-chloro-3-methylphenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-(4-chloro-3-methylphenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-(4-chloro-3-methylphenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]pyridine is CCSc1nnc(-c2cccnc2)n1-c1ccc(Cl)c(C)c1.
What is the InChIKey of 3-[4-(4-chloro-3-methylphenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is JITLKPIFUBUARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4S/c1-3-22-16-20-19-15(12-5-4-8-18-10-12)21(16)13-6-7-14(17)11(2)9-13/h4-10H,3H2,1-2H3.
What are the key properties of 3-[4-(4-chloro-3-methylphenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]pyridine?
3-[4-(4-chloro-3-methylphenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 330.84 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-3-methylphenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 4670763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).