3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazole-4-carboxylic acid

C12H8F3N5O4 — CID 162494183

IUPAC3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazole-4-carboxylic acid
SMILESCn1nnc(-c2ccc3c(n2)OC(C(F)(F)F)C(=O)N3)c1C(=O)O
InChIInChI=1S/C12H8F3N5O4/c1-20-7(11(22)23)6(18-19-20)4-2-3-5-10(17-4)24-8(9(21)16-5)12(13,14)15/h2-3,8H,1H3,(H,16,21)(H,22,23)
InChIKeySYBHLUGZLCMQOR-UHFFFAOYSA-N
MW343.22 g/mol
LogP0.84
Rot. Bonds2

About 3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazole-4-carboxylic acid

3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazole-4-carboxylic acid (PubChem CID 162494183) has the molecular formula C12H8F3N5O4 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazole-4-carboxylic acid
PubChem CID162494183
Molecular FormulaC12H8F3N5O4
Molecular Weight343.22 g/mol
Exact Mass343.05
IUPAC Name3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazole-4-carboxylic acid
SMILESCn1nnc(-c2ccc3c(n2)OC(C(F)(F)F)C(=O)N3)c1C(=O)O
InChIInChI=1S/C12H8F3N5O4/c1-20-7(11(22)23)6(18-19-20)4-2-3-5-10(17-4)24-8(9(21)16-5)12(13,14)15/h2-3,8H,1H3,(H,16,21)(H,22,23)
InChIKeySYBHLUGZLCMQOR-UHFFFAOYSA-N
XLogP0.84
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazole-4-carboxylic acid (CID 162494183) is 3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazole-4-carboxylic acid is Cn1nnc(-c2ccc3c(n2)OC(C(F)(F)F)C(=O)N3)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazole-4-carboxylic acid?
The InChIKey is SYBHLUGZLCMQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5O4/c1-20-7(11(22)23)6(18-19-20)4-2-3-5-10(17-4)24-8(9(21)16-5)12(13,14)15/h2-3,8H,1H3,(H,16,21)(H,22,23).
What are the key properties of 3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazole-4-carboxylic acid?
3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazole-4-carboxylic acid has a molecular weight of 343.22 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 162494183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).