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

C15H14FN5O3 — CID 143343704

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

5-[(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 143343704) has the molecular formula C15H14FN5O3 and a molecular weight of 331.31 g/mol. Its IUPAC name is 5-[(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
• PubChem CID: 143343704
• Molecular Formula: C15H14FN5O3
• Molecular Weight: 331.31 g/mol
• Exact Mass: 331.11
• IUPAC Name: 5-[(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
• SMILES: CC1=C(F)CCC(CNC(=O)c2cc(C(=O)O)n3ncnc3n2)=C1
• InChI: InChI=1S/C15H14FN5O3/c1-8-4-9(2-3-10(8)16)6-17-13(22)11-5-12(14(23)24)21-15(20-11)18-7-19-21/h4-5,7H,2-3,6H2,1H3,(H,17,22)(H,23,24)
• InChIKey: NEYSFLRXRCEQIZ-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 109.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.31
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?

The IUPAC name of 5-[(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 143343704) is 5-[(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

What is the SMILES notation for 5-[(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?

The canonical SMILES for 5-[(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is CC1=C(F)CCC(CNC(=O)c2cc(C(=O)O)n3ncnc3n2)=C1.

What is the InChIKey of 5-[(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?

The InChIKey is NEYSFLRXRCEQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O3/c1-8-4-9(2-3-10(8)16)6-17-13(22)11-5-12(14(23)24)21-15(20-11)18-7-19-21/h4-5,7H,2-3,6H2,1H3,(H,17,22)(H,23,24).

What are the key properties of 5-[(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?

5-[(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 331.31 g/mol, XLogP of 1.52, 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-methylcyclohexa-1,3-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 143343704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).