4-[2-(1-ethyltriazol-4-yl)ethylcarbamoyl]benzoic acid

C14H16N4O3 — CID 146141998

IUPAC4-[2-(1-ethyltriazol-4-yl)ethylcarbamoyl]benzoic acid
SMILESCCn1cc(CCNC(=O)c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C14H16N4O3/c1-2-18-9-12(16-17-18)7-8-15-13(19)10-3-5-11(6-4-10)14(20)21/h3-6,9H,2,7-8H2,1H3,(H,15,19)(H,20,21)
InChIKeyHDIOCEZUOMWPRE-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.97
Rot. Bonds6

About 4-[2-(1-ethyltriazol-4-yl)ethylcarbamoyl]benzoic acid

4-[2-(1-ethyltriazol-4-yl)ethylcarbamoyl]benzoic acid (PubChem CID 146141998) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-[2-(1-ethyltriazol-4-yl)ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-ethyltriazol-4-yl)ethylcarbamoyl]benzoic acid
PubChem CID146141998
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name4-[2-(1-ethyltriazol-4-yl)ethylcarbamoyl]benzoic acid
SMILESCCn1cc(CCNC(=O)c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C14H16N4O3/c1-2-18-9-12(16-17-18)7-8-15-13(19)10-3-5-11(6-4-10)14(20)21/h3-6,9H,2,7-8H2,1H3,(H,15,19)(H,20,21)
InChIKeyHDIOCEZUOMWPRE-UHFFFAOYSA-N
XLogP0.97
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethyltriazol-4-yl)ethylcarbamoyl]benzoic acid?
The IUPAC name of 4-[2-(1-ethyltriazol-4-yl)ethylcarbamoyl]benzoic acid (CID 146141998) is 4-[2-(1-ethyltriazol-4-yl)ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[2-(1-ethyltriazol-4-yl)ethylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[2-(1-ethyltriazol-4-yl)ethylcarbamoyl]benzoic acid is CCn1cc(CCNC(=O)c2ccc(C(=O)O)cc2)nn1.
What is the InChIKey of 4-[2-(1-ethyltriazol-4-yl)ethylcarbamoyl]benzoic acid?
The InChIKey is HDIOCEZUOMWPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-2-18-9-12(16-17-18)7-8-15-13(19)10-3-5-11(6-4-10)14(20)21/h3-6,9H,2,7-8H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 4-[2-(1-ethyltriazol-4-yl)ethylcarbamoyl]benzoic acid?
4-[2-(1-ethyltriazol-4-yl)ethylcarbamoyl]benzoic acid has a molecular weight of 288.31 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethyltriazol-4-yl)ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 146141998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).