4-(2-chlorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole

C21H16ClN3 — CID 50994827

IUPAC4-(2-chlorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1Cl
InChIInChI=1S/C21H16ClN3/c1-15-23-24-21(25(15)20-10-6-5-9-19(20)22)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyILLRLZACVRCESL-UHFFFAOYSA-N
MW345.83 g/mol
LogP5.56
Rot. Bonds3

About 4-(2-chlorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole

4-(2-chlorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole (PubChem CID 50994827) has the molecular formula C21H16ClN3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole
PubChem CID50994827
Molecular FormulaC21H16ClN3
Molecular Weight345.83 g/mol
Exact Mass345.10
IUPAC Name4-(2-chlorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1Cl
InChIInChI=1S/C21H16ClN3/c1-15-23-24-21(25(15)20-10-6-5-9-19(20)22)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyILLRLZACVRCESL-UHFFFAOYSA-N
XLogP5.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.83
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 4-(2-chlorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole (CID 50994827) is 4-(2-chlorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(2-chlorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 4-(2-chlorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
The InChIKey is ILLRLZACVRCESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3/c1-15-23-24-21(25(15)20-10-6-5-9-19(20)22)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14H,1H3.
What are the key properties of 4-(2-chlorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
4-(2-chlorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole has a molecular weight of 345.83 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 50994827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).