(1-phenyltriazol-4-yl)methyl 3-methylbutanoate

C14H17N3O2 — CID 1478622

IUPAC(1-phenyltriazol-4-yl)methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C14H17N3O2/c1-11(2)8-14(18)19-10-12-9-17(16-15-12)13-6-4-3-5-7-13/h3-7,9,11H,8,10H2,1-2H3
InChIKeyRFAHPJXJDURFLD-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.36
Rot. Bonds5

About (1-phenyltriazol-4-yl)methyl 3-methylbutanoate

(1-phenyltriazol-4-yl)methyl 3-methylbutanoate (PubChem CID 1478622) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (1-phenyltriazol-4-yl)methyl 3-methylbutanoate.

Molecular Properties

Compound Name(1-phenyltriazol-4-yl)methyl 3-methylbutanoate
PubChem CID1478622
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(1-phenyltriazol-4-yl)methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C14H17N3O2/c1-11(2)8-14(18)19-10-12-9-17(16-15-12)13-6-4-3-5-7-13/h3-7,9,11H,8,10H2,1-2H3
InChIKeyRFAHPJXJDURFLD-UHFFFAOYSA-N
XLogP2.36
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-phenyltriazol-4-yl)methyl 3-methylbutanoate 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-phenyltriazol-4-yl)methyl 3-methylbutanoate?
The IUPAC name of (1-phenyltriazol-4-yl)methyl 3-methylbutanoate (CID 1478622) is (1-phenyltriazol-4-yl)methyl 3-methylbutanoate.
What is the SMILES notation for (1-phenyltriazol-4-yl)methyl 3-methylbutanoate?
The canonical SMILES for (1-phenyltriazol-4-yl)methyl 3-methylbutanoate is CC(C)CC(=O)OCc1cn(-c2ccccc2)nn1.
What is the InChIKey of (1-phenyltriazol-4-yl)methyl 3-methylbutanoate?
The InChIKey is RFAHPJXJDURFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-11(2)8-14(18)19-10-12-9-17(16-15-12)13-6-4-3-5-7-13/h3-7,9,11H,8,10H2,1-2H3.
What are the key properties of (1-phenyltriazol-4-yl)methyl 3-methylbutanoate?
(1-phenyltriazol-4-yl)methyl 3-methylbutanoate has a molecular weight of 259.31 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltriazol-4-yl)methyl 3-methylbutanoate is sourced from PubChem (CID 1478622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).