5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid

C14H12N4O4 — CID 154780295

IUPAC5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid
SMILESCC(C(=O)Nc1ccc2oc(C(=O)O)cc2c1)n1cncn1
InChIInChI=1S/C14H12N4O4/c1-8(18-7-15-6-16-18)13(19)17-10-2-3-11-9(4-10)5-12(22-11)14(20)21/h2-8H,1H3,(H,17,19)(H,20,21)
InChIKeyQZZHHHWRIZDWRE-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.92
Rot. Bonds4

About 5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid

5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid (PubChem CID 154780295) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is 5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid
PubChem CID154780295
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid
SMILESCC(C(=O)Nc1ccc2oc(C(=O)O)cc2c1)n1cncn1
InChIInChI=1S/C14H12N4O4/c1-8(18-7-15-6-16-18)13(19)17-10-2-3-11-9(4-10)5-12(22-11)14(20)21/h2-8H,1H3,(H,17,19)(H,20,21)
InChIKeyQZZHHHWRIZDWRE-UHFFFAOYSA-N
XLogP1.92
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride
CID 119848887
2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid
CID 65345877
N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 113231155
5-[(2-carboxy-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-carboxylic acid
CID 71013533
N-(3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729037
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
CID 115339337
N-[4-(3-pyridin-4-ylpropanoylamino)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 60509170
5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid
CID 120690744
N-[3-(ethylaminomethyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 43601183
5-hydroxy-2-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 61405860
3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 46403524

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid (CID 154780295) is 5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid is CC(C(=O)Nc1ccc2oc(C(=O)O)cc2c1)n1cncn1.
What is the InChIKey of 5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid?
The InChIKey is QZZHHHWRIZDWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4/c1-8(18-7-15-6-16-18)13(19)17-10-2-3-11-9(4-10)5-12(22-11)14(20)21/h2-8H,1H3,(H,17,19)(H,20,21).
What are the key properties of 5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid?
5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid has a molecular weight of 300.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 154780295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).