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

C14H10FN5O3 — CID 59461956

IUPAC5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1)c1cc(C(=O)O)n2ncnc2n1
InChIInChI=1S/C14H10FN5O3/c15-9-3-1-8(2-4-9)6-16-12(21)10-5-11(13(22)23)20-14(19-10)17-7-18-20/h1-5,7H,6H2,(H,16,21)(H,22,23)
InChIKeyZWUQAZLRUPFMDB-UHFFFAOYSA-N
MW315.26 g/mol
LogP0.89
Rot. Bonds4

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

5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 59461956) has the molecular formula C14H10FN5O3 and a molecular weight of 315.26 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID59461956
Molecular FormulaC14H10FN5O3
Molecular Weight315.26 g/mol
Exact Mass315.08
IUPAC Name5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1)c1cc(C(=O)O)n2ncnc2n1
InChIInChI=1S/C14H10FN5O3/c15-9-3-1-8(2-4-9)6-16-12(21)10-5-11(13(22)23)20-14(19-10)17-7-18-20/h1-5,7H,6H2,(H,16,21)(H,22,23)
InChIKeyZWUQAZLRUPFMDB-UHFFFAOYSA-N
XLogP0.89
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 59461956) is 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is O=C(NCc1ccc(F)cc1)c1cc(C(=O)O)n2ncnc2n1.
What is the InChIKey of 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is ZWUQAZLRUPFMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN5O3/c15-9-3-1-8(2-4-9)6-16-12(21)10-5-11(13(22)23)20-14(19-10)17-7-18-20/h1-5,7H,6H2,(H,16,21)(H,22,23).
What are the key properties of 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 315.26 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 59461956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).