5-acetyl-4-hydroxy-3-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid

C10H9N3O5 — CID 56961792

IUPAC5-acetyl-4-hydroxy-3-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid
SMILESCC(=O)c1oc(C(=O)O)c(Cn2cncn2)c1O
InChIInChI=1S/C10H9N3O5/c1-5(14)8-7(15)6(9(18-8)10(16)17)2-13-4-11-3-12-13/h3-4,15H,2H2,1H3,(H,16,17)
InChIKeyDWMCWTLBKWJXON-UHFFFAOYSA-N
MW251.20 g/mol
LogP0.53
Rot. Bonds4

About 5-acetyl-4-hydroxy-3-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid

5-acetyl-4-hydroxy-3-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid (PubChem CID 56961792) has the molecular formula C10H9N3O5 and a molecular weight of 251.20 g/mol. Its IUPAC name is 5-acetyl-4-hydroxy-3-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-4-hydroxy-3-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid
PubChem CID56961792
Molecular FormulaC10H9N3O5
Molecular Weight251.20 g/mol
Exact Mass251.05
IUPAC Name5-acetyl-4-hydroxy-3-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid
SMILESCC(=O)c1oc(C(=O)O)c(Cn2cncn2)c1O
InChIInChI=1S/C10H9N3O5/c1-5(14)8-7(15)6(9(18-8)10(16)17)2-13-4-11-3-12-13/h3-4,15H,2H2,1H3,(H,16,17)
InChIKeyDWMCWTLBKWJXON-UHFFFAOYSA-N
XLogP0.53
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
CID 63640369
1-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]ethanone
CID 131008296
1-[4-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone
CID 74231419
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
1-(oxiren-2-ylmethyl)-1,2,4-triazole
CID 68765220
5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 63292739
benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate
CID 139080095
methyl 5-ethyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate
CID 71977052
2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole
CID 102089796
2-methyl-N-[[2-(1,2,4-triazol-1-ylmethyl)furan-3-yl]methyl]propan-2-amine
CID 62446978
2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 54249399
3-(1,2,4-triazol-1-ylmethyl)benzoate
CID 7219985

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-hydroxy-3-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid?
The IUPAC name of 5-acetyl-4-hydroxy-3-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid (CID 56961792) is 5-acetyl-4-hydroxy-3-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-acetyl-4-hydroxy-3-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-acetyl-4-hydroxy-3-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid is CC(=O)c1oc(C(=O)O)c(Cn2cncn2)c1O.
What is the InChIKey of 5-acetyl-4-hydroxy-3-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid?
The InChIKey is DWMCWTLBKWJXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O5/c1-5(14)8-7(15)6(9(18-8)10(16)17)2-13-4-11-3-12-13/h3-4,15H,2H2,1H3,(H,16,17).
What are the key properties of 5-acetyl-4-hydroxy-3-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid?
5-acetyl-4-hydroxy-3-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid has a molecular weight of 251.20 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-hydroxy-3-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 56961792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).