4-[(2S)-2-phenylmethoxypropyl]-1-(trifluoromethyl)triazole

C13H14F3N3O — CID 138629107

IUPAC4-[(2S)-2-phenylmethoxypropyl]-1-(trifluoromethyl)triazole
SMILESC[C@@H](Cc1cn(C(F)(F)F)nn1)OCc1ccccc1
InChIInChI=1S/C13H14F3N3O/c1-10(20-9-11-5-3-2-4-6-11)7-12-8-19(18-17-12)13(14,15)16/h2-6,8,10H,7,9H2,1H3/t10-/m0/s1
InChIKeyNOPGGZWSHWGMRH-JTQLQIEISA-N
MW285.27 g/mol
LogP2.90
Rot. Bonds5

About 4-[(2S)-2-phenylmethoxypropyl]-1-(trifluoromethyl)triazole

4-[(2S)-2-phenylmethoxypropyl]-1-(trifluoromethyl)triazole (PubChem CID 138629107) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 4-[(2S)-2-phenylmethoxypropyl]-1-(trifluoromethyl)triazole.

Molecular Properties

Compound Name4-[(2S)-2-phenylmethoxypropyl]-1-(trifluoromethyl)triazole
PubChem CID138629107
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name4-[(2S)-2-phenylmethoxypropyl]-1-(trifluoromethyl)triazole
SMILESC[C@@H](Cc1cn(C(F)(F)F)nn1)OCc1ccccc1
InChIInChI=1S/C13H14F3N3O/c1-10(20-9-11-5-3-2-4-6-11)7-12-8-19(18-17-12)13(14,15)16/h2-6,8,10H,7,9H2,1H3/t10-/m0/s1
InChIKeyNOPGGZWSHWGMRH-JTQLQIEISA-N
XLogP2.90
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(2S)-2-phenylmethoxypropyl]-1-(trifluoromethyl)triazole 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

butan-2-yloxymethylbenzene;ethane
CID 161043537
1-chloroethoxymethylbenzene
CID 12510706
1-tert-butyl-4-[3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]triazole
CID 169069198
1-propoxyethoxymethylbenzene
CID 141304441
1-benzyl-4-[2-(3,4-difluorophenyl)propyl]triazole
CID 112719017
2-(2-phenylmethoxypropyl)-5-propan-2-yl-1,3-thiazole
CID 146604365
(2R,5R)-5-phenylmethoxyhexan-2-ol
CID 13411955
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
[(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane
CID 143788890
(3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid
CID 175615592
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
2-[2-[2-(2-phenylmethoxypropoxy)propoxy]propoxy]propan-1-ol
CID 139744930

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-phenylmethoxypropyl]-1-(trifluoromethyl)triazole?
The IUPAC name of 4-[(2S)-2-phenylmethoxypropyl]-1-(trifluoromethyl)triazole (CID 138629107) is 4-[(2S)-2-phenylmethoxypropyl]-1-(trifluoromethyl)triazole.
What is the SMILES notation for 4-[(2S)-2-phenylmethoxypropyl]-1-(trifluoromethyl)triazole?
The canonical SMILES for 4-[(2S)-2-phenylmethoxypropyl]-1-(trifluoromethyl)triazole is C[C@@H](Cc1cn(C(F)(F)F)nn1)OCc1ccccc1.
What is the InChIKey of 4-[(2S)-2-phenylmethoxypropyl]-1-(trifluoromethyl)triazole?
The InChIKey is NOPGGZWSHWGMRH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-10(20-9-11-5-3-2-4-6-11)7-12-8-19(18-17-12)13(14,15)16/h2-6,8,10H,7,9H2,1H3/t10-/m0/s1.
What are the key properties of 4-[(2S)-2-phenylmethoxypropyl]-1-(trifluoromethyl)triazole?
4-[(2S)-2-phenylmethoxypropyl]-1-(trifluoromethyl)triazole has a molecular weight of 285.27 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-phenylmethoxypropyl]-1-(trifluoromethyl)triazole is sourced from PubChem (CID 138629107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).