3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole

C21H16ClN3O — CID 1037079

IUPAC3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole
SMILESCOc1ccc(-n2c(-c3ccccc3)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16ClN3O/c1-26-19-13-11-18(12-14-19)25-20(15-5-3-2-4-6-15)23-24-21(25)16-7-9-17(22)10-8-16/h2-14H,1H3
InChIKeyZWZSVXAWIVNOFQ-UHFFFAOYSA-N
MW361.83 g/mol
LogP5.26
Rot. Bonds4

About 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole

3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole (PubChem CID 1037079) has the molecular formula C21H16ClN3O and a molecular weight of 361.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole
PubChem CID1037079
Molecular FormulaC21H16ClN3O
Molecular Weight361.83 g/mol
Exact Mass361.10
IUPAC Name3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole
SMILESCOc1ccc(-n2c(-c3ccccc3)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16ClN3O/c1-26-19-13-11-18(12-14-19)25-20(15-5-3-2-4-6-15)23-24-21(25)16-7-9-17(22)10-8-16/h2-14H,1H3
InChIKeyZWZSVXAWIVNOFQ-UHFFFAOYSA-N
XLogP5.26
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.83
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole (CID 1037079) is 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole is COc1ccc(-n2c(-c3ccccc3)nnc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole?
The InChIKey is ZWZSVXAWIVNOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O/c1-26-19-13-11-18(12-14-19)25-20(15-5-3-2-4-6-15)23-24-21(25)16-7-9-17(22)10-8-16/h2-14H,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole?
3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole has a molecular weight of 361.83 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 1037079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).