2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-triazole

C22H29N3O — CID 155126723

IUPAC2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-triazole
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-c2ccccc2)c1.c1cn[nH]n1
InChIInChI=1S/C20H26O.C2H3N3/c1-19(2,3)14-20(4,5)16-11-12-18(21)17(13-16)15-9-7-6-8-10-15;1-2-4-5-3-1/h6-13,21H,14H2,1-5H3;1-2H,(H,3,4,5)
InChIKeyNJBQJOUYTGHSHT-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.58
Rot. Bonds3

About 2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-triazole

2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-triazole (PubChem CID 155126723) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-triazole.

Molecular Properties

Compound Name2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-triazole
PubChem CID155126723
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-triazole
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-c2ccccc2)c1.c1cn[nH]n1
InChIInChI=1S/C20H26O.C2H3N3/c1-19(2,3)14-20(4,5)16-11-12-18(21)17(13-16)15-9-7-6-8-10-15;1-2-4-5-3-1/h6-13,21H,14H2,1-5H3;1-2H,(H,3,4,5)
InChIKeyNJBQJOUYTGHSHT-UHFFFAOYSA-N
XLogP5.58
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-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 2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-triazole?
The IUPAC name of 2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-triazole (CID 155126723) is 2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-triazole.
What is the SMILES notation for 2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-triazole?
The canonical SMILES for 2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-triazole is CC(C)(C)CC(C)(C)c1ccc(O)c(-c2ccccc2)c1.c1cn[nH]n1.
What is the InChIKey of 2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-triazole?
The InChIKey is NJBQJOUYTGHSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O.C2H3N3/c1-19(2,3)14-20(4,5)16-11-12-18(21)17(13-16)15-9-7-6-8-10-15;1-2-4-5-3-1/h6-13,21H,14H2,1-5H3;1-2H,(H,3,4,5).
What are the key properties of 2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-triazole?
2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-triazole has a molecular weight of 351.49 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-triazole is sourced from PubChem (CID 155126723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).