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

C15H12FN5O3 — CID 59462160

IUPAC5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)O)nc3nncn23)ccc1F
InChIInChI=1S/C15H12FN5O3/c1-8-4-9(2-3-10(8)16)6-17-13(22)12-5-11(14(23)24)19-15-20-18-7-21(12)15/h2-5,7H,6H2,1H3,(H,17,22)(H,23,24)
InChIKeyNMVBBMSHXBOVMJ-UHFFFAOYSA-N
MW329.29 g/mol
LogP1.20
Rot. Bonds4

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

5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid (PubChem CID 59462160) has the molecular formula C15H12FN5O3 and a molecular weight of 329.29 g/mol. Its IUPAC name is 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid
PubChem CID59462160
Molecular FormulaC15H12FN5O3
Molecular Weight329.29 g/mol
Exact Mass329.09
IUPAC Name5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)O)nc3nncn23)ccc1F
InChIInChI=1S/C15H12FN5O3/c1-8-4-9(2-3-10(8)16)6-17-13(22)12-5-11(14(23)24)19-15-20-18-7-21(12)15/h2-5,7H,6H2,1H3,(H,17,22)(H,23,24)
InChIKeyNMVBBMSHXBOVMJ-UHFFFAOYSA-N
XLogP1.20
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid (CID 59462160) is 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)O)nc3nncn23)ccc1F.
What is the InChIKey of 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid?
The InChIKey is NMVBBMSHXBOVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O3/c1-8-4-9(2-3-10(8)16)6-17-13(22)12-5-11(14(23)24)19-15-20-18-7-21(12)15/h2-5,7H,6H2,1H3,(H,17,22)(H,23,24).
What are the key properties of 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid?
5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid has a molecular weight of 329.29 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 59462160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).