4-tert-butyl-3-(3,3-dimethylbut-1-ynyl)-2,5-diphenyl-3H-1,2,4-triazole

C24H29N3 — CID 563914

IUPAC4-tert-butyl-3-(3,3-dimethylbut-1-ynyl)-2,5-diphenyl-3H-1,2,4-triazole
SMILESCC(C)(C)C#CC1N(c2ccccc2)N=C(c2ccccc2)N1C(C)(C)C
InChIInChI=1S/C24H29N3/c1-23(2,3)18-17-21-26(24(4,5)6)22(19-13-9-7-10-14-19)25-27(21)20-15-11-8-12-16-20/h7-16,21H,1-6H3
InChIKeyGTUTUJVDOFKSRU-UHFFFAOYSA-N
MW359.52 g/mol
LogP5.34
Rot. Bonds2

About 4-tert-butyl-3-(3,3-dimethylbut-1-ynyl)-2,5-diphenyl-3H-1,2,4-triazole

4-tert-butyl-3-(3,3-dimethylbut-1-ynyl)-2,5-diphenyl-3H-1,2,4-triazole (PubChem CID 563914) has the molecular formula C24H29N3 and a molecular weight of 359.52 g/mol. Its IUPAC name is 4-tert-butyl-3-(3,3-dimethylbut-1-ynyl)-2,5-diphenyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(3,3-dimethylbut-1-ynyl)-2,5-diphenyl-3H-1,2,4-triazole
PubChem CID563914
Molecular FormulaC24H29N3
Molecular Weight359.52 g/mol
Exact Mass359.24
IUPAC Name4-tert-butyl-3-(3,3-dimethylbut-1-ynyl)-2,5-diphenyl-3H-1,2,4-triazole
SMILESCC(C)(C)C#CC1N(c2ccccc2)N=C(c2ccccc2)N1C(C)(C)C
InChIInChI=1S/C24H29N3/c1-23(2,3)18-17-21-26(24(4,5)6)22(19-13-9-7-10-14-19)25-27(21)20-15-11-8-12-16-20/h7-16,21H,1-6H3
InChIKeyGTUTUJVDOFKSRU-UHFFFAOYSA-N
XLogP5.34
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.52
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-tert-butyl-3-(3,3-dimethylbut-1-ynyl)-2,5-diphenyl-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 4-tert-butyl-3-(3,3-dimethylbut-1-ynyl)-2,5-diphenyl-3H-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(3,3-dimethylbut-1-ynyl)-2,5-diphenyl-3H-1,2,4-triazole (CID 563914) is 4-tert-butyl-3-(3,3-dimethylbut-1-ynyl)-2,5-diphenyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(3,3-dimethylbut-1-ynyl)-2,5-diphenyl-3H-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(3,3-dimethylbut-1-ynyl)-2,5-diphenyl-3H-1,2,4-triazole is CC(C)(C)C#CC1N(c2ccccc2)N=C(c2ccccc2)N1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-(3,3-dimethylbut-1-ynyl)-2,5-diphenyl-3H-1,2,4-triazole?
The InChIKey is GTUTUJVDOFKSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3/c1-23(2,3)18-17-21-26(24(4,5)6)22(19-13-9-7-10-14-19)25-27(21)20-15-11-8-12-16-20/h7-16,21H,1-6H3.
What are the key properties of 4-tert-butyl-3-(3,3-dimethylbut-1-ynyl)-2,5-diphenyl-3H-1,2,4-triazole?
4-tert-butyl-3-(3,3-dimethylbut-1-ynyl)-2,5-diphenyl-3H-1,2,4-triazole has a molecular weight of 359.52 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(3,3-dimethylbut-1-ynyl)-2,5-diphenyl-3H-1,2,4-triazole is sourced from PubChem (CID 563914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).