4-(6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid

C14H13N5O3 — CID 135798680

IUPAC4-(6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
SMILESCC1=C(C(N)=O)C(c2ccc(C(=O)O)cc2)n2ncnc2N1
InChIInChI=1S/C14H13N5O3/c1-7-10(12(15)20)11(19-14(18-7)16-6-17-19)8-2-4-9(5-3-8)13(21)22/h2-6,11H,1H3,(H2,15,20)(H,21,22)(H,16,17,18)
InChIKeyITDLFYVDTSPJKG-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.75
Rot. Bonds3

About 4-(6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid

4-(6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid (PubChem CID 135798680) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 4-(6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid.

Molecular Properties

Compound Name4-(6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
PubChem CID135798680
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name4-(6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
SMILESCC1=C(C(N)=O)C(c2ccc(C(=O)O)cc2)n2ncnc2N1
InChIInChI=1S/C14H13N5O3/c1-7-10(12(15)20)11(19-14(18-7)16-6-17-19)8-2-4-9(5-3-8)13(21)22/h2-6,11H,1H3,(H2,15,20)(H,21,22)(H,16,17,18)
InChIKeyITDLFYVDTSPJKG-UHFFFAOYSA-N
XLogP0.75
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
The IUPAC name of 4-(6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid (CID 135798680) is 4-(6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid.
What is the SMILES notation for 4-(6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
The canonical SMILES for 4-(6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid is CC1=C(C(N)=O)C(c2ccc(C(=O)O)cc2)n2ncnc2N1.
What is the InChIKey of 4-(6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
The InChIKey is ITDLFYVDTSPJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-7-10(12(15)20)11(19-14(18-7)16-6-17-19)8-2-4-9(5-3-8)13(21)22/h2-6,11H,1H3,(H2,15,20)(H,21,22)(H,16,17,18).
What are the key properties of 4-(6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
4-(6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid has a molecular weight of 299.29 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid is sourced from PubChem (CID 135798680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).