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

C27H21N3 — CID 50993661

IUPAC3-methyl-4-(2-phenylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1-c1ccccc1
InChIInChI=1S/C27H21N3/c1-20-28-29-27(24-18-16-22(17-19-24)21-10-4-2-5-11-21)30(20)26-15-9-8-14-25(26)23-12-6-3-7-13-23/h2-19H,1H3
InChIKeyYBUBXZYPRZBSRR-UHFFFAOYSA-N
MW387.49 g/mol
LogP6.58
Rot. Bonds4

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

3-methyl-4-(2-phenylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole (PubChem CID 50993661) has the molecular formula C27H21N3 and a molecular weight of 387.49 g/mol. Its IUPAC name is 3-methyl-4-(2-phenylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-4-(2-phenylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
PubChem CID50993661
Molecular FormulaC27H21N3
Molecular Weight387.49 g/mol
Exact Mass387.17
IUPAC Name3-methyl-4-(2-phenylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1-c1ccccc1
InChIInChI=1S/C27H21N3/c1-20-28-29-27(24-18-16-22(17-19-24)21-10-4-2-5-11-21)30(20)26-15-9-8-14-25(26)23-12-6-3-7-13-23/h2-19H,1H3
InChIKeyYBUBXZYPRZBSRR-UHFFFAOYSA-N
XLogP6.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-phenylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 3-methyl-4-(2-phenylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole (CID 50993661) is 3-methyl-4-(2-phenylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-methyl-4-(2-phenylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-methyl-4-(2-phenylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1-c1ccccc1.
What is the InChIKey of 3-methyl-4-(2-phenylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
The InChIKey is YBUBXZYPRZBSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3/c1-20-28-29-27(24-18-16-22(17-19-24)21-10-4-2-5-11-21)30(20)26-15-9-8-14-25(26)23-12-6-3-7-13-23/h2-19H,1H3.
What are the key properties of 3-methyl-4-(2-phenylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
3-methyl-4-(2-phenylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole has a molecular weight of 387.49 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-phenylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 50993661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).