4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile

C13H11F3N4O — CID 58243695

IUPAC4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile
SMILESC[C@@H](O)c1nnc(-c2ccc(C#N)cc2C(F)(F)F)n1C
InChIInChI=1S/C13H11F3N4O/c1-7(21)11-18-19-12(20(11)2)9-4-3-8(6-17)5-10(9)13(14,15)16/h3-5,7,21H,1-2H3/t7-/m1/s1
InChIKeyDHTCEOVOHNKGBO-SSDOTTSWSA-N
MW296.25 g/mol
LogP2.43
Rot. Bonds2

About 4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile

4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 58243695) has the molecular formula C13H11F3N4O and a molecular weight of 296.25 g/mol. Its IUPAC name is 4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID58243695
Molecular FormulaC13H11F3N4O
Molecular Weight296.25 g/mol
Exact Mass296.09
IUPAC Name4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile
SMILESC[C@@H](O)c1nnc(-c2ccc(C#N)cc2C(F)(F)F)n1C
InChIInChI=1S/C13H11F3N4O/c1-7(21)11-18-19-12(20(11)2)9-4-3-8(6-17)5-10(9)13(14,15)16/h3-5,7,21H,1-2H3/t7-/m1/s1
InChIKeyDHTCEOVOHNKGBO-SSDOTTSWSA-N
XLogP2.43
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile 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

4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile
CID 58244292
4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
CID 58827160
4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile
CID 170855217
ethane;3-methyl-4-(trifluoromethyl)benzonitrile
CID 143320070
4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile
CID 170855207
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile
CID 142414266
4-(2-phenylphenyl)-3-(trifluoromethyl)benzonitrile
CID 138675545
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile
CID 103311163
4-cyano-N-methyl-2-(trifluoromethyl)benzenecarboximidoyl chloride
CID 171840023
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-difluorobenzonitrile
CID 142414168
4-hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile
CID 156803665
1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile
CID 65040421

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile (CID 58243695) is 4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile is C[C@@H](O)c1nnc(-c2ccc(C#N)cc2C(F)(F)F)n1C.
What is the InChIKey of 4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is DHTCEOVOHNKGBO-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H11F3N4O/c1-7(21)11-18-19-12(20(11)2)9-4-3-8(6-17)5-10(9)13(14,15)16/h3-5,7,21H,1-2H3/t7-/m1/s1.
What are the key properties of 4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile?
4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 296.25 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58243695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).