2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid

C15H13FN6O3 — CID 59462959

IUPAC2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)O)n3nc(N)nc3n2)ccc1F
InChIInChI=1S/C15H13FN6O3/c1-7-4-8(2-3-9(7)16)6-18-12(23)10-5-11(13(24)25)22-15(19-10)20-14(17)21-22/h2-5H,6H2,1H3,(H2,17,21)(H,18,23)(H,24,25)
InChIKeyXWGNSZRGSSXYHT-UHFFFAOYSA-N
MW344.31 g/mol
LogP0.78
Rot. Bonds4

About 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid

2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 59462959) has the molecular formula C15H13FN6O3 and a molecular weight of 344.31 g/mol. Its IUPAC name is 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID59462959
Molecular FormulaC15H13FN6O3
Molecular Weight344.31 g/mol
Exact Mass344.10
IUPAC Name2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)O)n3nc(N)nc3n2)ccc1F
InChIInChI=1S/C15H13FN6O3/c1-7-4-8(2-3-9(7)16)6-18-12(23)10-5-11(13(24)25)22-15(19-10)20-14(17)21-22/h2-5H,6H2,1H3,(H2,17,21)(H,18,23)(H,24,25)
InChIKeyXWGNSZRGSSXYHT-UHFFFAOYSA-N
XLogP0.78
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 59462959) is 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)O)n3nc(N)nc3n2)ccc1F.
What is the InChIKey of 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is XWGNSZRGSSXYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN6O3/c1-7-4-8(2-3-9(7)16)6-18-12(23)10-5-11(13(24)25)22-15(19-10)20-14(17)21-22/h2-5H,6H2,1H3,(H2,17,21)(H,18,23)(H,24,25).
What are the key properties of 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 344.31 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 59462959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).