1-[2,6-di(propan-2-yl)phenyl]-5-methyl-4-phenyltriazole

C21H25N3 — CID 67466266

IUPAC1-[2,6-di(propan-2-yl)phenyl]-5-methyl-4-phenyltriazole
SMILESCc1c(-c2ccccc2)nnn1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H25N3/c1-14(2)18-12-9-13-19(15(3)4)21(18)24-16(5)20(22-23-24)17-10-7-6-8-11-17/h6-15H,1-5H3
InChIKeyCYERXVXLLDQIFG-UHFFFAOYSA-N
MW319.45 g/mol
LogP5.49
Rot. Bonds4

About 1-[2,6-di(propan-2-yl)phenyl]-5-methyl-4-phenyltriazole

1-[2,6-di(propan-2-yl)phenyl]-5-methyl-4-phenyltriazole (PubChem CID 67466266) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-5-methyl-4-phenyltriazole.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-5-methyl-4-phenyltriazole
PubChem CID67466266
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-5-methyl-4-phenyltriazole
SMILESCc1c(-c2ccccc2)nnn1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H25N3/c1-14(2)18-12-9-13-19(15(3)4)21(18)24-16(5)20(22-23-24)17-10-7-6-8-11-17/h6-15H,1-5H3
InChIKeyCYERXVXLLDQIFG-UHFFFAOYSA-N
XLogP5.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.45
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2,6-di(propan-2-yl)phenyl]-5-methyl-4-phenyltriazole 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 1-[2,6-di(propan-2-yl)phenyl]-5-methyl-4-phenyltriazole?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-5-methyl-4-phenyltriazole (CID 67466266) is 1-[2,6-di(propan-2-yl)phenyl]-5-methyl-4-phenyltriazole.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-5-methyl-4-phenyltriazole?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-5-methyl-4-phenyltriazole is Cc1c(-c2ccccc2)nnn1-c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-5-methyl-4-phenyltriazole?
The InChIKey is CYERXVXLLDQIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3/c1-14(2)18-12-9-13-19(15(3)4)21(18)24-16(5)20(22-23-24)17-10-7-6-8-11-17/h6-15H,1-5H3.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-5-methyl-4-phenyltriazole?
1-[2,6-di(propan-2-yl)phenyl]-5-methyl-4-phenyltriazole has a molecular weight of 319.45 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-5-methyl-4-phenyltriazole is sourced from PubChem (CID 67466266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).