5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid

C12H13N3O4 — CID 62937679

IUPAC5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2nc3n(c2=O)CCCC3)o1
InChIInChI=1S/C12H13N3O4/c16-11(17)9-5-4-8(19-9)7-15-12(18)14-6-2-1-3-10(14)13-15/h4-5H,1-3,6-7H2,(H,16,17)
InChIKeyHNXRQTGODUTKAE-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.72
Rot. Bonds3

About 5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid

5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid (PubChem CID 62937679) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid
PubChem CID62937679
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2nc3n(c2=O)CCCC3)o1
InChIInChI=1S/C12H13N3O4/c16-11(17)9-5-4-8(19-9)7-15-12(18)14-6-2-1-3-10(14)13-15/h4-5H,1-3,6-7H2,(H,16,17)
InChIKeyHNXRQTGODUTKAE-UHFFFAOYSA-N
XLogP0.72
TPSA90.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

2-methyl-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-3-carboxylic acid
CID 62937681
methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate
CID 62937153
5-methyl-4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carbohydrazide
CID 63580010
(E)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid
CID 62938026
2-[(2-amino-5-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 79583294
4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973961
[2-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]boronic acid
CID 62936487
2-(3-oxo-3-phenylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 116691903
2-[(6-chloropyridazin-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 113421364
2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid
CID 77100850
2-[(2-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62935944
oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid
CID 45156284

Frequently Asked Questions

What is the IUPAC name of 5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid (CID 62937679) is 5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(Cn2nc3n(c2=O)CCCC3)o1.
What is the InChIKey of 5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid?
The InChIKey is HNXRQTGODUTKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c16-11(17)9-5-4-8(19-9)7-15-12(18)14-6-2-1-3-10(14)13-15/h4-5H,1-3,6-7H2,(H,16,17).
What are the key properties of 5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid?
5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 62937679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).