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

C24H23N3 — CID 50994831

IUPAC3-methyl-5-(4-phenylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C(C)C
InChIInChI=1S/C24H23N3/c1-17(2)22-11-7-8-12-23(22)27-18(3)25-26-24(27)21-15-13-20(14-16-21)19-9-5-4-6-10-19/h4-17H,1-3H3
InChIKeyMSBNMGXQIKPZGA-UHFFFAOYSA-N
MW353.47 g/mol
LogP6.03
Rot. Bonds4

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

3-methyl-5-(4-phenylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole (PubChem CID 50994831) has the molecular formula C24H23N3 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-methyl-5-(4-phenylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-(4-phenylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole
PubChem CID50994831
Molecular FormulaC24H23N3
Molecular Weight353.47 g/mol
Exact Mass353.19
IUPAC Name3-methyl-5-(4-phenylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C(C)C
InChIInChI=1S/C24H23N3/c1-17(2)22-11-7-8-12-23(22)27-18(3)25-26-24(27)21-15-13-20(14-16-21)19-9-5-4-6-10-19/h4-17H,1-3H3
InChIKeyMSBNMGXQIKPZGA-UHFFFAOYSA-N
XLogP6.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-phenylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole?
The IUPAC name of 3-methyl-5-(4-phenylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole (CID 50994831) is 3-methyl-5-(4-phenylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-(4-phenylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-(4-phenylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C(C)C.
What is the InChIKey of 3-methyl-5-(4-phenylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole?
The InChIKey is MSBNMGXQIKPZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3/c1-17(2)22-11-7-8-12-23(22)27-18(3)25-26-24(27)21-15-13-20(14-16-21)19-9-5-4-6-10-19/h4-17H,1-3H3.
What are the key properties of 3-methyl-5-(4-phenylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole?
3-methyl-5-(4-phenylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole has a molecular weight of 353.47 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-phenylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole is sourced from PubChem (CID 50994831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).