3-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenyl-1,2,4-triazole

C32H35N3 — CID 155300363

IUPAC3-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenyl-1,2,4-triazole
SMILESCC1C=C(c2ccc(-c3nnc(C4=CCC(C)(C(C)(C)C)C=C4)n3-c3ccccc3)cc2)C=CC1
InChIInChI=1S/C32H35N3/c1-23-10-9-11-27(22-23)24-14-16-25(17-15-24)29-33-34-30(35(29)28-12-7-6-8-13-28)26-18-20-32(5,21-19-26)31(2,3)4/h6-9,11-20,22-23H,10,21H2,1-5H3
InChIKeyQPLMOZWOVSZLBE-UHFFFAOYSA-N
MW461.65 g/mol
LogP8.31
Rot. Bonds4

About 3-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenyl-1,2,4-triazole

3-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenyl-1,2,4-triazole (PubChem CID 155300363) has the molecular formula C32H35N3 and a molecular weight of 461.65 g/mol. Its IUPAC name is 3-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenyl-1,2,4-triazole
PubChem CID155300363
Molecular FormulaC32H35N3
Molecular Weight461.65 g/mol
Exact Mass461.28
IUPAC Name3-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenyl-1,2,4-triazole
SMILESCC1C=C(c2ccc(-c3nnc(C4=CCC(C)(C(C)(C)C)C=C4)n3-c3ccccc3)cc2)C=CC1
InChIInChI=1S/C32H35N3/c1-23-10-9-11-27(22-23)24-14-16-25(17-15-24)29-33-34-30(35(29)28-12-7-6-8-13-28)26-18-20-32(5,21-19-26)31(2,3)4/h6-9,11-20,22-23H,10,21H2,1-5H3
InChIKeyQPLMOZWOVSZLBE-UHFFFAOYSA-N
XLogP8.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenyl-1,2,4-triazole with MolForge

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Related Compounds

3-(4-tert-butylphenyl)-5-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-1,2,4-triazole
CID 126683039
5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene
CID 175021722
2-methyl-4-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine
CID 131966633
3-[5-(2,2-dimethylpropyl)cyclohepta-1,4,6-trien-1-yl]-4-phenyl-5-(4-phenylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole
CID 155130112
2-methyl-4-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-phenylpyrimidine
CID 138636136
N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-9,9-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-amine
CID 170099431
3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole
CID 149086143
3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole
CID 59096363
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 20594887
2-ethyl-1-[4-[10-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]anthracen-9-yl]cyclohexa-1,3-dien-1-yl]benzimidazole
CID 155149468
2-[4-[10-(4a-methyl-8aH-naphthalen-2-yl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 155396343
3-[4-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4,5-diphenyl-1,2,4-triazole;3-(4-methylphenyl)-5-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 91109900

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenyl-1,2,4-triazole (CID 155300363) is 3-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenyl-1,2,4-triazole is CC1C=C(c2ccc(-c3nnc(C4=CCC(C)(C(C)(C)C)C=C4)n3-c3ccccc3)cc2)C=CC1.
What is the InChIKey of 3-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenyl-1,2,4-triazole?
The InChIKey is QPLMOZWOVSZLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3/c1-23-10-9-11-27(22-23)24-14-16-25(17-15-24)29-33-34-30(35(29)28-12-7-6-8-13-28)26-18-20-32(5,21-19-26)31(2,3)4/h6-9,11-20,22-23H,10,21H2,1-5H3.
What are the key properties of 3-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenyl-1,2,4-triazole?
3-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenyl-1,2,4-triazole has a molecular weight of 461.65 g/mol, XLogP of 8.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 155300363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).