1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C9H7F3N4O3 — CID 102642839

IUPAC1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCc1ocnc1Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H7F3N4O3/c1-4-5(13-3-19-4)2-16-7(9(10,11)12)6(8(17)18)14-15-16/h3H,2H2,1H3,(H,17,18)
InChIKeyGVWUVZBVSVDJRZ-UHFFFAOYSA-N
MW276.17 g/mol
LogP1.34
Rot. Bonds3

About 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642839) has the molecular formula C9H7F3N4O3 and a molecular weight of 276.17 g/mol. Its IUPAC name is 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642839
Molecular FormulaC9H7F3N4O3
Molecular Weight276.17 g/mol
Exact Mass276.05
IUPAC Name1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCc1ocnc1Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H7F3N4O3/c1-4-5(13-3-19-4)2-16-7(9(10,11)12)6(8(17)18)14-15-16/h3H,2H2,1H3,(H,17,18)
InChIKeyGVWUVZBVSVDJRZ-UHFFFAOYSA-N
XLogP1.34
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642937
5-(Difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 102644683
Ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 102644967
Ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104735
5-(Difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
CID 113720049
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 62055938
5-Ethyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 81952407
1-[(5-Methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 81952408
5-Methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 81952429
1-[(5-Methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 81952703
5-Tert-butyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 81952725
5-(Methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 102643397

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642839) is 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is Cc1ocnc1Cn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is GVWUVZBVSVDJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O3/c1-4-5(13-3-19-4)2-16-7(9(10,11)12)6(8(17)18)14-15-16/h3H,2H2,1H3,(H,17,18).
What are the key properties of 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 276.17 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).