2-fluoro-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid

C11H8FN5O3 — CID 114388573

IUPAC2-fluoro-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1nccnn1)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H8FN5O3/c12-6-2-1-3-7(8(6)9(18)19)15-11(20)16-10-13-4-5-14-17-10/h1-5H,(H,18,19)(H2,13,15,16,17,20)
InChIKeyHVKJZJMIUYZZMC-UHFFFAOYSA-N
MW277.21 g/mol
LogP1.35
Rot. Bonds3

About 2-fluoro-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid

2-fluoro-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid (PubChem CID 114388573) has the molecular formula C11H8FN5O3 and a molecular weight of 277.21 g/mol. Its IUPAC name is 2-fluoro-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
PubChem CID114388573
Molecular FormulaC11H8FN5O3
Molecular Weight277.21 g/mol
Exact Mass277.06
IUPAC Name2-fluoro-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1nccnn1)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H8FN5O3/c12-6-2-1-3-7(8(6)9(18)19)15-11(20)16-10-13-4-5-14-17-10/h1-5H,(H,18,19)(H2,13,15,16,17,20)
InChIKeyHVKJZJMIUYZZMC-UHFFFAOYSA-N
XLogP1.35
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388690
2-fluoro-6-(1,3-thiazol-2-ylcarbamoylamino)benzoic acid
CID 61187315
2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-fluorobenzoic acid
CID 61465707
2-fluoro-6-(1,2-oxazol-5-ylmethylcarbamoylamino)benzoic acid
CID 106421055
2-benzamido-6-fluorobenzoic acid
CID 13389963
2-(2-aminopropanoylamino)-6-fluorobenzoic acid
CID 61156859
2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
CID 61187180
2-fluoro-6-[(5-fluoropyridine-2-carbonyl)amino]benzoic acid
CID 104638146
2-fluoro-6-[(2-pyridin-2-ylacetyl)amino]benzoic acid
CID 43442825
3-[(3-fluoro-2-methylphenyl)carbamoylamino]pyridine-2-carboxylic acid
CID 104743485
1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea
CID 114389178
2-fluoro-6-(sulfamoylamino)benzoic acid
CID 114958773

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-fluoro-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid (CID 114388573) is 2-fluoro-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-fluoro-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid is O=C(Nc1nccnn1)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The InChIKey is HVKJZJMIUYZZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN5O3/c12-6-2-1-3-7(8(6)9(18)19)15-11(20)16-10-13-4-5-14-17-10/h1-5H,(H,18,19)(H2,13,15,16,17,20).
What are the key properties of 2-fluoro-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
2-fluoro-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid has a molecular weight of 277.21 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 114388573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).