2-[5-amino-4-(furan-2-yl)triazol-1-yl]benzoic acid

C13H10N4O3 — CID 82370818

IUPAC2-[5-amino-4-(furan-2-yl)triazol-1-yl]benzoic acid
SMILESNc1c(-c2ccco2)nnn1-c1ccccc1C(=O)O
InChIInChI=1S/C13H10N4O3/c14-12-11(10-6-3-7-20-10)15-16-17(12)9-5-2-1-4-8(9)13(18)19/h1-7H,14H2,(H,18,19)
InChIKeyWQHADFILYXAPLW-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.81
Rot. Bonds3

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

2-[5-amino-4-(furan-2-yl)triazol-1-yl]benzoic acid (PubChem CID 82370818) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-[5-amino-4-(furan-2-yl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-amino-4-(furan-2-yl)triazol-1-yl]benzoic acid
PubChem CID82370818
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name2-[5-amino-4-(furan-2-yl)triazol-1-yl]benzoic acid
SMILESNc1c(-c2ccco2)nnn1-c1ccccc1C(=O)O
InChIInChI=1S/C13H10N4O3/c14-12-11(10-6-3-7-20-10)15-16-17(12)9-5-2-1-4-8(9)13(18)19/h1-7H,14H2,(H,18,19)
InChIKeyWQHADFILYXAPLW-UHFFFAOYSA-N
XLogP1.81
TPSA107.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,6-dimethylphenyl)-5-(furan-2-yl)triazol-4-amine
CID 82370391
5-(furan-2-yl)-3-(4-propan-2-ylphenyl)triazol-4-amine
CID 82370405
3-(3-chloro-4-methylphenyl)-5-(furan-2-yl)triazol-4-amine
CID 82370656
3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)triazol-4-amine
CID 82370247
2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid
CID 91482635
2-amino-3-(furan-2-yl)benzoic acid
CID 10798178
2-[5-(methylamino)tetrazol-1-yl]benzoic acid
CID 21397871
hydroxy(trimethyl)silane;phthalic acid
CID 175037657
phthalic acid;silicic acid
CID 159320374
2-[5-(carboxymethyl)-4-chlorotriazol-1-yl]benzoic acid
CID 82362293
3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid
CID 68894801
5-(furan-2-yl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201232

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-(furan-2-yl)triazol-1-yl]benzoic acid?
The IUPAC name of 2-[5-amino-4-(furan-2-yl)triazol-1-yl]benzoic acid (CID 82370818) is 2-[5-amino-4-(furan-2-yl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-amino-4-(furan-2-yl)triazol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-amino-4-(furan-2-yl)triazol-1-yl]benzoic acid is Nc1c(-c2ccco2)nnn1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[5-amino-4-(furan-2-yl)triazol-1-yl]benzoic acid?
The InChIKey is WQHADFILYXAPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c14-12-11(10-6-3-7-20-10)15-16-17(12)9-5-2-1-4-8(9)13(18)19/h1-7H,14H2,(H,18,19).
What are the key properties of 2-[5-amino-4-(furan-2-yl)triazol-1-yl]benzoic acid?
2-[5-amino-4-(furan-2-yl)triazol-1-yl]benzoic acid has a molecular weight of 270.25 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-(furan-2-yl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 82370818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).