(1-phenyltriazol-4-yl)methyl 2,2-dimethylpropanoate

C14H17N3O2 — CID 1478618

IUPAC(1-phenyltriazol-4-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)13(18)19-10-11-9-17(16-15-11)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3
InChIKeyZJFWVBPVSMMDJR-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.36
Rot. Bonds3

About (1-phenyltriazol-4-yl)methyl 2,2-dimethylpropanoate

(1-phenyltriazol-4-yl)methyl 2,2-dimethylpropanoate (PubChem CID 1478618) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (1-phenyltriazol-4-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(1-phenyltriazol-4-yl)methyl 2,2-dimethylpropanoate
PubChem CID1478618
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(1-phenyltriazol-4-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)13(18)19-10-11-9-17(16-15-11)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3
InChIKeyZJFWVBPVSMMDJR-UHFFFAOYSA-N
XLogP2.36
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of (1-phenyltriazol-4-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (1-phenyltriazol-4-yl)methyl 2,2-dimethylpropanoate (CID 1478618) is (1-phenyltriazol-4-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (1-phenyltriazol-4-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (1-phenyltriazol-4-yl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1cn(-c2ccccc2)nn1.
What is the InChIKey of (1-phenyltriazol-4-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is ZJFWVBPVSMMDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,3)13(18)19-10-11-9-17(16-15-11)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3.
What are the key properties of (1-phenyltriazol-4-yl)methyl 2,2-dimethylpropanoate?
(1-phenyltriazol-4-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 259.31 g/mol, XLogP of 2.36, 3 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 2,2-dimethylpropanoate is sourced from PubChem (CID 1478618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).