4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid

C14H13N3O4 — CID 67023944

IUPAC4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid
SMILESC=CCOC(=O)c1cn(-c2cc(C(=O)O)ccc2C)nn1
InChIInChI=1S/C14H13N3O4/c1-3-6-21-14(20)11-8-17(16-15-11)12-7-10(13(18)19)5-4-9(12)2/h3-5,7-8H,1,6H2,2H3,(H,18,19)
InChIKeyCODFYENTHMHMHV-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.62
Rot. Bonds5

About 4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid

4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid (PubChem CID 67023944) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid
PubChem CID67023944
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid
SMILESC=CCOC(=O)c1cn(-c2cc(C(=O)O)ccc2C)nn1
InChIInChI=1S/C14H13N3O4/c1-3-6-21-14(20)11-8-17(16-15-11)12-7-10(13(18)19)5-4-9(12)2/h3-5,7-8H,1,6H2,2H3,(H,18,19)
InChIKeyCODFYENTHMHMHV-UHFFFAOYSA-N
XLogP1.62
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid?
The IUPAC name of 4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid (CID 67023944) is 4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid?
The canonical SMILES for 4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid is C=CCOC(=O)c1cn(-c2cc(C(=O)O)ccc2C)nn1.
What is the InChIKey of 4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid?
The InChIKey is CODFYENTHMHMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-3-6-21-14(20)11-8-17(16-15-11)12-7-10(13(18)19)5-4-9(12)2/h3-5,7-8H,1,6H2,2H3,(H,18,19).
What are the key properties of 4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid?
4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid has a molecular weight of 287.28 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid is sourced from PubChem (CID 67023944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).