2,4,5-tris(4-chlorophenyl)-3H-1,2,4-triazole

C20H14Cl3N3 — CID 174720485

IUPAC2,4,5-tris(4-chlorophenyl)-3H-1,2,4-triazole
SMILESClc1ccc(C2=NN(c3ccc(Cl)cc3)CN2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H14Cl3N3/c21-15-3-1-14(2-4-15)20-24-26(19-11-7-17(23)8-12-19)13-25(20)18-9-5-16(22)6-10-18/h1-12H,13H2
InChIKeyIBDHTPKXRVSACS-UHFFFAOYSA-N
MW402.71 g/mol
LogP6.29
Rot. Bonds3

About 2,4,5-tris(4-chlorophenyl)-3H-1,2,4-triazole

2,4,5-tris(4-chlorophenyl)-3H-1,2,4-triazole (PubChem CID 174720485) has the molecular formula C20H14Cl3N3 and a molecular weight of 402.71 g/mol. Its IUPAC name is 2,4,5-tris(4-chlorophenyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2,4,5-tris(4-chlorophenyl)-3H-1,2,4-triazole
PubChem CID174720485
Molecular FormulaC20H14Cl3N3
Molecular Weight402.71 g/mol
Exact Mass401.03
IUPAC Name2,4,5-tris(4-chlorophenyl)-3H-1,2,4-triazole
SMILESClc1ccc(C2=NN(c3ccc(Cl)cc3)CN2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H14Cl3N3/c21-15-3-1-14(2-4-15)20-24-26(19-11-7-17(23)8-12-19)13-25(20)18-9-5-16(22)6-10-18/h1-12H,13H2
InChIKeyIBDHTPKXRVSACS-UHFFFAOYSA-N
XLogP6.29
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,4,5-tris(4-chlorophenyl)-3H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,5-tris(4-chlorophenyl)-3H-1,2,4-triazole?
The IUPAC name of 2,4,5-tris(4-chlorophenyl)-3H-1,2,4-triazole (CID 174720485) is 2,4,5-tris(4-chlorophenyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2,4,5-tris(4-chlorophenyl)-3H-1,2,4-triazole?
The canonical SMILES for 2,4,5-tris(4-chlorophenyl)-3H-1,2,4-triazole is Clc1ccc(C2=NN(c3ccc(Cl)cc3)CN2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2,4,5-tris(4-chlorophenyl)-3H-1,2,4-triazole?
The InChIKey is IBDHTPKXRVSACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3N3/c21-15-3-1-14(2-4-15)20-24-26(19-11-7-17(23)8-12-19)13-25(20)18-9-5-16(22)6-10-18/h1-12H,13H2.
What are the key properties of 2,4,5-tris(4-chlorophenyl)-3H-1,2,4-triazole?
2,4,5-tris(4-chlorophenyl)-3H-1,2,4-triazole has a molecular weight of 402.71 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tris(4-chlorophenyl)-3H-1,2,4-triazole is sourced from PubChem (CID 174720485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).