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

C12H13N5O3 — CID 102973961

IUPAC4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C12H13N5O3/c18-11(19)8-5-13-7-14-9(8)6-17-12(20)16-4-2-1-3-10(16)15-17/h5,7H,1-4,6H2,(H,18,19)
InChIKeyBIVWPDTWGJZKJZ-UHFFFAOYSA-N
MW275.27 g/mol
LogP-0.08
Rot. Bonds3

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

4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102973961) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyrimidine-5-carboxylic acid
PubChem CID102973961
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C12H13N5O3/c18-11(19)8-5-13-7-14-9(8)6-17-12(20)16-4-2-1-3-10(16)15-17/h5,7H,1-4,6H2,(H,18,19)
InChIKeyBIVWPDTWGJZKJZ-UHFFFAOYSA-N
XLogP-0.08
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 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) is 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1Cn1nc2n(c1=O)CCCC2.
What is the InChIKey of 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is BIVWPDTWGJZKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c18-11(19)8-5-13-7-14-9(8)6-17-12(20)16-4-2-1-3-10(16)15-17/h5,7H,1-4,6H2,(H,18,19).
What are the key properties of 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyrimidine-5-carboxylic acid?
4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 275.27 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).