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

C10H10F3N5O3 — CID 102642891

IUPAC1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)c1noc(Cn2nnc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C10H10F3N5O3/c1-4(2)8-14-5(21-16-8)3-18-7(10(11,12)13)6(9(19)20)15-17-18/h4H,3H2,1-2H3,(H,19,20)
InChIKeySYZCTHPJEVBJGF-UHFFFAOYSA-N
MW305.22 g/mol
LogP1.55
Rot. Bonds4

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

1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642891) has the molecular formula C10H10F3N5O3 and a molecular weight of 305.22 g/mol. Its IUPAC name is 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642891
Molecular FormulaC10H10F3N5O3
Molecular Weight305.22 g/mol
Exact Mass305.07
IUPAC Name1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)c1noc(Cn2nnc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C10H10F3N5O3/c1-4(2)8-14-5(21-16-8)3-18-7(10(11,12)13)6(9(19)20)15-17-18/h4H,3H2,1-2H3,(H,19,20)
InChIKeySYZCTHPJEVBJGF-UHFFFAOYSA-N
XLogP1.55
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid with MolForge

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Related Compounds

5-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 62059323
5-ethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 62060124
5-(2-aminoethyl)-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 103119280
5-cyclopropyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 62056332
1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 114249970
1-(2-hydroxy-2,3-dimethylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642787
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
1-[[4-(hydroxymethyl)phenyl]methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642841
1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 94942577
1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642731
1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82204447

Frequently Asked Questions

What is the IUPAC name of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642891) is 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is CC(C)c1noc(Cn2nnc(C(=O)O)c2C(F)(F)F)n1.
What is the InChIKey of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is SYZCTHPJEVBJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O3/c1-4(2)8-14-5(21-16-8)3-18-7(10(11,12)13)6(9(19)20)15-17-18/h4H,3H2,1-2H3,(H,19,20).
What are the key properties of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 305.22 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).