1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C10H9F3N4O3 — CID 102642937

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCc1nc(Cn2nnc(C(=O)O)c2C(F)(F)F)oc1C
InChIInChI=1S/C10H9F3N4O3/c1-4-5(2)20-6(14-4)3-17-8(10(11,12)13)7(9(18)19)15-16-17/h3H2,1-2H3,(H,18,19)
InChIKeyDIMFMSZGKXMWMH-UHFFFAOYSA-N
MW290.20 g/mol
LogP1.65
Rot. Bonds3

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642937) has the molecular formula C10H9F3N4O3 and a molecular weight of 290.20 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642937
Molecular FormulaC10H9F3N4O3
Molecular Weight290.20 g/mol
Exact Mass290.06
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCc1nc(Cn2nnc(C(=O)O)c2C(F)(F)F)oc1C
InChIInChI=1S/C10H9F3N4O3/c1-4-5(2)20-6(14-4)3-17-8(10(11,12)13)7(9(18)19)15-16-17/h3H2,1-2H3,(H,18,19)
InChIKeyDIMFMSZGKXMWMH-UHFFFAOYSA-N
XLogP1.65
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-Methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642839
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 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate
CID 102645037
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
(4,5-Dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 154749544
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62055033
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 62055938
5-Tert-butyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
CID 62059300
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
CID 62059930
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 62060767

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642937) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is Cc1nc(Cn2nnc(C(=O)O)c2C(F)(F)F)oc1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is DIMFMSZGKXMWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O3/c1-4-5(2)20-6(14-4)3-17-8(10(11,12)13)7(9(18)19)15-16-17/h3H2,1-2H3,(H,18,19).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 290.20 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).