4-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C16H16N4S — CID 937411

IUPAC4-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccccc1CSc1nnc(-c2ccncc2)n1C
InChIInChI=1S/C16H16N4S/c1-12-5-3-4-6-14(12)11-21-16-19-18-15(20(16)2)13-7-9-17-10-8-13/h3-10H,11H2,1-2H3
InChIKeyCHACNDPGUHPQGS-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.48
Rot. Bonds4

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

4-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 937411) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID937411
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name4-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccccc1CSc1nnc(-c2ccncc2)n1C
InChIInChI=1S/C16H16N4S/c1-12-5-3-4-6-14(12)11-21-16-19-18-15(20(16)2)13-7-9-17-10-8-13/h3-10H,11H2,1-2H3
InChIKeyCHACNDPGUHPQGS-UHFFFAOYSA-N
XLogP3.48
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 937411) is 4-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is Cc1ccccc1CSc1nnc(-c2ccncc2)n1C.
What is the InChIKey of 4-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is CHACNDPGUHPQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-12-5-3-4-6-14(12)11-21-16-19-18-15(20(16)2)13-7-9-17-10-8-13/h3-10H,11H2,1-2H3.
What are the key properties of 4-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
4-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 296.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 937411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).