3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole

C17H16ClN3S — CID 91679097

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole
SMILESCc1ccc(Cc2nc(SCc3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C17H16ClN3S/c1-12-2-4-13(5-3-12)10-16-19-17(21-20-16)22-11-14-6-8-15(18)9-7-14/h2-9H,10-11H2,1H3,(H,19,20,21)
InChIKeyNLNMTIGBPGOXNH-UHFFFAOYSA-N
MW329.86 g/mol
LogP4.65
Rot. Bonds5

About 3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole

3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole (PubChem CID 91679097) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole
PubChem CID91679097
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole
SMILESCc1ccc(Cc2nc(SCc3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C17H16ClN3S/c1-12-2-4-13(5-3-12)10-16-19-17(21-20-16)22-11-14-6-8-15(18)9-7-14/h2-9H,10-11H2,1H3,(H,19,20,21)
InChIKeyNLNMTIGBPGOXNH-UHFFFAOYSA-N
XLogP4.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole (CID 91679097) is 3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole is Cc1ccc(Cc2nc(SCc3ccc(Cl)cc3)n[nH]2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole?
The InChIKey is NLNMTIGBPGOXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S/c1-12-2-4-13(5-3-12)10-16-19-17(21-20-16)22-11-14-6-8-15(18)9-7-14/h2-9H,10-11H2,1H3,(H,19,20,21).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole has a molecular weight of 329.86 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 91679097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).