2-[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]benzoic acid

C15H12N4O4 — CID 56763187

IUPAC2-[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C15H12N4O4/c20-12(8-9-4-1-2-5-10(9)14(21)22)16-15-17-13(18-19-15)11-6-3-7-23-11/h1-7H,8H2,(H,21,22)(H2,16,17,18,19,20)
InChIKeyOZMWQERGLWCERU-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.94
Rot. Bonds5

About 2-[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]benzoic acid

2-[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]benzoic acid (PubChem CID 56763187) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]benzoic acid
PubChem CID56763187
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name2-[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C15H12N4O4/c20-12(8-9-4-1-2-5-10(9)14(21)22)16-15-17-13(18-19-15)11-6-3-7-23-11/h1-7H,8H2,(H,21,22)(H2,16,17,18,19,20)
InChIKeyOZMWQERGLWCERU-UHFFFAOYSA-N
XLogP1.94
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]benzoic acid (CID 56763187) is 2-[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]benzoic acid is O=C(Cc1ccccc1C(=O)O)Nc1n[nH]c(-c2ccco2)n1.
What is the InChIKey of 2-[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is OZMWQERGLWCERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4/c20-12(8-9-4-1-2-5-10(9)14(21)22)16-15-17-13(18-19-15)11-6-3-7-23-11/h1-7H,8H2,(H,21,22)(H2,16,17,18,19,20).
What are the key properties of 2-[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]benzoic acid?
2-[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 312.29 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 56763187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).