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

C12H13N3O3S — CID 63377874

IUPAC5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2nc3n(c2=O)CCCC3)s1
InChIInChI=1S/C12H13N3O3S/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)
InChIKeyPJEPHJYYPCXHKP-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.19
Rot. Bonds3

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

5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63377874) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 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]thiophene-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]thiophene-2-carboxylic acid
PubChem CID63377874
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2nc3n(c2=O)CCCC3)s1
InChIInChI=1S/C12H13N3O3S/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)
InChIKeyPJEPHJYYPCXHKP-UHFFFAOYSA-N
XLogP1.19
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]thiophene-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]thiophene-2-carboxylic acid (CID 63377874) is 5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-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]thiophene-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]thiophene-2-carboxylic acid is O=C(O)c1ccc(Cn2nc3n(c2=O)CCCC3)s1.
What is the InChIKey of 5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is PJEPHJYYPCXHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/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]thiophene-2-carboxylic acid?
5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 1.19, 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]thiophene-2-carboxylic acid is sourced from PubChem (CID 63377874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).