5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

C14H14F3N3O2 — CID 94940294

IUPAC5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3N3O2/c1-8(2)6-11-12(13(21)22)18-19-20(11)10-5-3-4-9(7-10)14(15,16)17/h3-5,7-8H,6H2,1-2H3,(H,21,22)
InChIKeyNPQVLMYMUHJBMM-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.18
Rot. Bonds4

About 5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (PubChem CID 94940294) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
PubChem CID94940294
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3N3O2/c1-8(2)6-11-12(13(21)22)18-19-20(11)10-5-3-4-9(7-10)14(15,16)17/h3-5,7-8H,6H2,1-2H3,(H,21,22)
InChIKeyNPQVLMYMUHJBMM-UHFFFAOYSA-N
XLogP3.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-N-[(1S)-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 11689324
5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid
CID 94940297
1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 94940298
3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
CID 82196731
1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82201161
5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 94940493
5-propan-2-yl-1-[3-(trifluoromethyl)phenyl]triazole
CID 134105821
1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325066
5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 82201038
5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid
CID 82206153
5-methyl-1-phenyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 15944104
6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid
CID 100785698

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (CID 94940294) is 5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is CC(C)Cc1c(C(=O)O)nnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The InChIKey is NPQVLMYMUHJBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-8(2)6-11-12(13(21)22)18-19-20(11)10-5-3-4-9(7-10)14(15,16)17/h3-5,7-8H,6H2,1-2H3,(H,21,22).
What are the key properties of 5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid has a molecular weight of 313.28 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 94940294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).