1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid

C14H12F6N4O2 — CID 87892708

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid
SMILESCN(C)c1c(C(=O)O)nnn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H12F6N4O2/c1-23(2)11-10(12(25)26)21-22-24(11)6-7-3-8(13(15,16)17)5-9(4-7)14(18,19)20/h3-5H,6H2,1-2H3,(H,25,26)
InChIKeyVBXSVVQEXATGNN-UHFFFAOYSA-N
MW382.26 g/mol
LogP3.13
Rot. Bonds4

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid (PubChem CID 87892708) has the molecular formula C14H12F6N4O2 and a molecular weight of 382.26 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid
PubChem CID87892708
Molecular FormulaC14H12F6N4O2
Molecular Weight382.26 g/mol
Exact Mass382.09
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid
SMILESCN(C)c1c(C(=O)O)nnn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H12F6N4O2/c1-23(2)11-10(12(25)26)21-22-24(11)6-7-3-8(13(15,16)17)5-9(4-7)14(18,19)20/h3-5H,6H2,1-2H3,(H,25,26)
InChIKeyVBXSVVQEXATGNN-UHFFFAOYSA-N
XLogP3.13
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide
CID 10239445
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide
CID 58673177
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methoxy-N-methyl-5-pyridin-3-yltriazole-4-carboxamide
CID 86601237
5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
CID 53366342
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 10311263
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide
CID 58673168
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide
CID 58673174
1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 73087412
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)sulfonyl-N-methyl-5-pyridin-4-yltriazole-4-carboxamide
CID 58673118
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(dimethylamino)ethyl-methylamino]triazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone
CID 21087770
1-[[4-(hydroxymethyl)phenyl]methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642841

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid (CID 87892708) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid is CN(C)c1c(C(=O)O)nnn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid?
The InChIKey is VBXSVVQEXATGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6N4O2/c1-23(2)11-10(12(25)26)21-22-24(11)6-7-3-8(13(15,16)17)5-9(4-7)14(18,19)20/h3-5H,6H2,1-2H3,(H,25,26).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid has a molecular weight of 382.26 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid is sourced from PubChem (CID 87892708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).