4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

C15H21N3O — CID 12941291

IUPAC4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(C)(C)C(O)C(Cc1ccccc1)n1cncn1
InChIInChI=1S/C15H21N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h4-8,10-11,13-14,19H,9H2,1-3H3
InChIKeyWCRHEKTUSCELCM-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.47
Rot. Bonds4

About 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-ol (PubChem CID 12941291) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-ol.

Molecular Properties

Compound Name4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
PubChem CID12941291
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(C)(C)C(O)C(Cc1ccccc1)n1cncn1
InChIInChI=1S/C15H21N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h4-8,10-11,13-14,19H,9H2,1-3H3
InChIKeyWCRHEKTUSCELCM-UHFFFAOYSA-N
XLogP2.47
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
The IUPAC name of 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-ol (CID 12941291) is 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-ol.
What is the SMILES notation for 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
The canonical SMILES for 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-ol is CC(C)(C)C(O)C(Cc1ccccc1)n1cncn1.
What is the InChIKey of 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
The InChIKey is WCRHEKTUSCELCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h4-8,10-11,13-14,19H,9H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-ol has a molecular weight of 259.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-ol is sourced from PubChem (CID 12941291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).