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

C13H15N3O4 — CID 62937681

IUPAC2-methyl-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-3-carboxylic acid
SMILESCc1oc(Cn2nc3n(c2=O)CCCC3)cc1C(=O)O
InChIInChI=1S/C13H15N3O4/c1-8-10(12(17)18)6-9(20-8)7-16-13(19)15-5-3-2-4-11(15)14-16/h6H,2-5,7H2,1H3,(H,17,18)
InChIKeyMMFAWDWINZIMHW-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.03
Rot. Bonds3

About 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

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 (PubChem CID 62937681) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-methyl-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-3-carboxylic acid
PubChem CID62937681
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-methyl-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-3-carboxylic acid
SMILESCc1oc(Cn2nc3n(c2=O)CCCC3)cc1C(=O)O
InChIInChI=1S/C13H15N3O4/c1-8-10(12(17)18)6-9(20-8)7-16-13(19)15-5-3-2-4-11(15)14-16/h6H,2-5,7H2,1H3,(H,17,18)
InChIKeyMMFAWDWINZIMHW-UHFFFAOYSA-N
XLogP1.03
TPSA90.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1oc(Cn2nc3n(c2=O)CCCC3)cc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is MMFAWDWINZIMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-8-10(12(17)18)6-9(20-8)7-16-13(19)15-5-3-2-4-11(15)14-16/h6H,2-5,7H2,1H3,(H,17,18).
What are the key properties of 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?
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 has a molecular weight of 277.28 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 62937681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).