5-(4-tert-butylcyclohexa-1,5-dien-1-yl)-2-methyl-4-phenyl-3-[(4-phenylphenyl)methyl]-3H-1,2,4-triazole

C32H35N3 — CID 137427931

IUPAC5-(4-tert-butylcyclohexa-1,5-dien-1-yl)-2-methyl-4-phenyl-3-[(4-phenylphenyl)methyl]-3H-1,2,4-triazole
SMILESCN1N=C(C2=CCC(C(C)(C)C)C=C2)N(c2ccccc2)C1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H35N3/c1-32(2,3)28-21-19-27(20-22-28)31-33-34(4)30(35(31)29-13-9-6-10-14-29)23-24-15-17-26(18-16-24)25-11-7-5-8-12-25/h5-21,28,30H,22-23H2,1-4H3
InChIKeyIARXVWCYFVKMAH-UHFFFAOYSA-N
MW461.65 g/mol
LogP7.54
Rot. Bonds5

About 5-(4-tert-butylcyclohexa-1,5-dien-1-yl)-2-methyl-4-phenyl-3-[(4-phenylphenyl)methyl]-3H-1,2,4-triazole

5-(4-tert-butylcyclohexa-1,5-dien-1-yl)-2-methyl-4-phenyl-3-[(4-phenylphenyl)methyl]-3H-1,2,4-triazole (PubChem CID 137427931) has the molecular formula C32H35N3 and a molecular weight of 461.65 g/mol. Its IUPAC name is 5-(4-tert-butylcyclohexa-1,5-dien-1-yl)-2-methyl-4-phenyl-3-[(4-phenylphenyl)methyl]-3H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-tert-butylcyclohexa-1,5-dien-1-yl)-2-methyl-4-phenyl-3-[(4-phenylphenyl)methyl]-3H-1,2,4-triazole
PubChem CID137427931
Molecular FormulaC32H35N3
Molecular Weight461.65 g/mol
Exact Mass461.28
IUPAC Name5-(4-tert-butylcyclohexa-1,5-dien-1-yl)-2-methyl-4-phenyl-3-[(4-phenylphenyl)methyl]-3H-1,2,4-triazole
SMILESCN1N=C(C2=CCC(C(C)(C)C)C=C2)N(c2ccccc2)C1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H35N3/c1-32(2,3)28-21-19-27(20-22-28)31-33-34(4)30(35(31)29-13-9-6-10-14-29)23-24-15-17-26(18-16-24)25-11-7-5-8-12-25/h5-21,28,30H,22-23H2,1-4H3
InChIKeyIARXVWCYFVKMAH-UHFFFAOYSA-N
XLogP7.54
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(4-tert-butylcyclohexa-1,5-dien-1-yl)-2-methyl-4-phenyl-3-[(4-phenylphenyl)methyl]-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 5-(4-tert-butylcyclohexa-1,5-dien-1-yl)-2-methyl-4-phenyl-3-[(4-phenylphenyl)methyl]-3H-1,2,4-triazole?
The IUPAC name of 5-(4-tert-butylcyclohexa-1,5-dien-1-yl)-2-methyl-4-phenyl-3-[(4-phenylphenyl)methyl]-3H-1,2,4-triazole (CID 137427931) is 5-(4-tert-butylcyclohexa-1,5-dien-1-yl)-2-methyl-4-phenyl-3-[(4-phenylphenyl)methyl]-3H-1,2,4-triazole.
What is the SMILES notation for 5-(4-tert-butylcyclohexa-1,5-dien-1-yl)-2-methyl-4-phenyl-3-[(4-phenylphenyl)methyl]-3H-1,2,4-triazole?
The canonical SMILES for 5-(4-tert-butylcyclohexa-1,5-dien-1-yl)-2-methyl-4-phenyl-3-[(4-phenylphenyl)methyl]-3H-1,2,4-triazole is CN1N=C(C2=CCC(C(C)(C)C)C=C2)N(c2ccccc2)C1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-(4-tert-butylcyclohexa-1,5-dien-1-yl)-2-methyl-4-phenyl-3-[(4-phenylphenyl)methyl]-3H-1,2,4-triazole?
The InChIKey is IARXVWCYFVKMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3/c1-32(2,3)28-21-19-27(20-22-28)31-33-34(4)30(35(31)29-13-9-6-10-14-29)23-24-15-17-26(18-16-24)25-11-7-5-8-12-25/h5-21,28,30H,22-23H2,1-4H3.
What are the key properties of 5-(4-tert-butylcyclohexa-1,5-dien-1-yl)-2-methyl-4-phenyl-3-[(4-phenylphenyl)methyl]-3H-1,2,4-triazole?
5-(4-tert-butylcyclohexa-1,5-dien-1-yl)-2-methyl-4-phenyl-3-[(4-phenylphenyl)methyl]-3H-1,2,4-triazole has a molecular weight of 461.65 g/mol, XLogP of 7.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylcyclohexa-1,5-dien-1-yl)-2-methyl-4-phenyl-3-[(4-phenylphenyl)methyl]-3H-1,2,4-triazole is sourced from PubChem (CID 137427931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).