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

C12H13N3O3S — CID 55244558

IUPAC3-[(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)c1sccc1Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C12H13N3O3S/c16-11(17)10-8(4-6-19-10)7-15-12(18)14-5-2-1-3-9(14)13-15/h4,6H,1-3,5,7H2,(H,16,17)
InChIKeyGFOZTONNXBBUDV-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.19
Rot. Bonds3

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

3-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 55244558) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-[(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 Name3-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylic acid
PubChem CID55244558
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name3-[(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)c1sccc1Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C12H13N3O3S/c16-11(17)10-8(4-6-19-10)7-15-12(18)14-5-2-1-3-9(14)13-15/h4,6H,1-3,5,7H2,(H,16,17)
InChIKeyGFOZTONNXBBUDV-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

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

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Related Compounds

5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid
CID 63377831
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
5-[(3-Oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylic acid
CID 63378257
3-[(3-Methyl-6-oxopyridazin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639025
3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid
CID 63640731
3-[(6-Oxopyridazin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63641247
3-[(3-Oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylic acid
CID 63641577
3-[(3-Oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid
CID 66271320
Methyl 3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylate
CID 71920692
3-[5-[(3-Oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76981189
3-[2-[(3-Oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76981205
5-methyl-4-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid
CID 80724310

Frequently Asked Questions

What is the IUPAC name of 3-[(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 3-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylic acid (CID 55244558) is 3-[(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 3-[(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 3-[(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)c1sccc1Cn1nc2n(c1=O)CCCC2.
What is the InChIKey of 3-[(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 GFOZTONNXBBUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-11(17)10-8(4-6-19-10)7-15-12(18)14-5-2-1-3-9(14)13-15/h4,6H,1-3,5,7H2,(H,16,17).
What are the key properties of 3-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]thiophene-2-carboxylic acid?
3-[(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 3-[(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 55244558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).