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

C16H13Cl2N3S — CID 91679119

IUPAC5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESClc1ccc(CSc2n[nH]c(Cc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H13Cl2N3S/c17-13-5-1-11(2-6-13)9-15-19-16(21-20-15)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2,(H,19,20,21)
InChIKeyCHNYENFWRWMZRG-UHFFFAOYSA-N
MW350.27 g/mol
LogP4.99
Rot. Bonds5

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

5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 91679119) has the molecular formula C16H13Cl2N3S and a molecular weight of 350.27 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID91679119
Molecular FormulaC16H13Cl2N3S
Molecular Weight350.27 g/mol
Exact Mass349.02
IUPAC Name5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESClc1ccc(CSc2n[nH]c(Cc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H13Cl2N3S/c17-13-5-1-11(2-6-13)9-15-19-16(21-20-15)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2,(H,19,20,21)
InChIKeyCHNYENFWRWMZRG-UHFFFAOYSA-N
XLogP4.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 91679119) is 5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole is Clc1ccc(CSc2n[nH]c(Cc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is CHNYENFWRWMZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3S/c17-13-5-1-11(2-6-13)9-15-19-16(21-20-15)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2,(H,19,20,21).
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 350.27 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 91679119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).