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

C15H11Cl2N3S — CID 2806990

IUPAC3-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole
SMILESClc1ccc(SCc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C15H11Cl2N3S/c16-11-3-1-10(2-4-11)15-18-14(19-20-15)9-21-13-7-5-12(17)6-8-13/h1-8H,9H2,(H,18,19,20)
InChIKeyQAFYIAMZMFFEAQ-UHFFFAOYSA-N
MW336.25 g/mol
LogP5.07
Rot. Bonds4

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

3-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole (PubChem CID 2806990) has the molecular formula C15H11Cl2N3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole
PubChem CID2806990
Molecular FormulaC15H11Cl2N3S
Molecular Weight336.25 g/mol
Exact Mass335.01
IUPAC Name3-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole
SMILESClc1ccc(SCc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C15H11Cl2N3S/c16-11-3-1-10(2-4-11)15-18-14(19-20-15)9-21-13-7-5-12(17)6-8-13/h1-8H,9H2,(H,18,19,20)
InChIKeyQAFYIAMZMFFEAQ-UHFFFAOYSA-N
XLogP5.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.25
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole (CID 2806990) is 3-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole is Clc1ccc(SCc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole?
The InChIKey is QAFYIAMZMFFEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3S/c16-11-3-1-10(2-4-11)15-18-14(19-20-15)9-21-13-7-5-12(17)6-8-13/h1-8H,9H2,(H,18,19,20).
What are the key properties of 3-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole?
3-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole has a molecular weight of 336.25 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 2806990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).