2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol

C12H12ClF3N4O — CID 66269599

IUPAC2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol
SMILESOCCn1cc(CNc2ccc(Cl)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C12H12ClF3N4O/c13-11-2-1-8(5-10(11)12(14,15)16)17-6-9-7-20(3-4-21)19-18-9/h1-2,5,7,17,21H,3-4,6H2
InChIKeyHETDQTAVXVSAMC-UHFFFAOYSA-N
MW320.70 g/mol
LogP2.55
Rot. Bonds5

About 2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol

2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol (PubChem CID 66269599) has the molecular formula C12H12ClF3N4O and a molecular weight of 320.70 g/mol. Its IUPAC name is 2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol
PubChem CID66269599
Molecular FormulaC12H12ClF3N4O
Molecular Weight320.70 g/mol
Exact Mass320.07
IUPAC Name2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol
SMILESOCCn1cc(CNc2ccc(Cl)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C12H12ClF3N4O/c13-11-2-1-8(5-10(11)12(14,15)16)17-6-9-7-20(3-4-21)19-18-9/h1-2,5,7,17,21H,3-4,6H2
InChIKeyHETDQTAVXVSAMC-UHFFFAOYSA-N
XLogP2.55
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol 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

2-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol
CID 66270955
2-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol
CID 66269771
2-[4-[(4-fluoroanilino)methyl]triazol-1-yl]ethanol
CID 66268072
2-[4-[(3,5-difluoroanilino)methyl]triazol-1-yl]ethanol
CID 66269403
5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylphenol
CID 107701075
2-fluoro-5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzamide
CID 66268282
2-[4-[(3-methylanilino)methyl]triazol-1-yl]ethanol
CID 66270531
5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione
CID 66270351
5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 66270727
3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 82863110
2-[4-[[4-[(dimethylamino)methyl]anilino]methyl]triazol-1-yl]ethanol
CID 66270190
3-[4-[(4-tert-butylanilino)methyl]triazol-1-yl]propan-1-ol
CID 66269664

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol (CID 66269599) is 2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol is OCCn1cc(CNc2ccc(Cl)c(C(F)(F)F)c2)nn1.
What is the InChIKey of 2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol?
The InChIKey is HETDQTAVXVSAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N4O/c13-11-2-1-8(5-10(11)12(14,15)16)17-6-9-7-20(3-4-21)19-18-9/h1-2,5,7,17,21H,3-4,6H2.
What are the key properties of 2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol?
2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol has a molecular weight of 320.70 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol is sourced from PubChem (CID 66269599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).