(1S)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2,2-trifluoroethanol

C6H8F3N3O — CID 130856121

IUPAC(1S)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2,2-trifluoroethanol
SMILESCc1nnc([C@H](O)C(F)(F)F)n1C
InChIInChI=1S/C6H8F3N3O/c1-3-10-11-5(12(3)2)4(13)6(7,8)9/h4,13H,1-2H3/t4-/m0/s1
InChIKeyVTMQVSPBMUYXGU-BYPYZUCNSA-N
MW195.14 g/mol
LogP0.72
Rot. Bonds1

About (1S)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2,2-trifluoroethanol

(1S)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2,2-trifluoroethanol (PubChem CID 130856121) has the molecular formula C6H8F3N3O and a molecular weight of 195.14 g/mol. Its IUPAC name is (1S)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1S)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2,2-trifluoroethanol
PubChem CID130856121
Molecular FormulaC6H8F3N3O
Molecular Weight195.14 g/mol
Exact Mass195.06
IUPAC Name(1S)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2,2-trifluoroethanol
SMILESCc1nnc([C@H](O)C(F)(F)F)n1C
InChIInChI=1S/C6H8F3N3O/c1-3-10-11-5(12(3)2)4(13)6(7,8)9/h4,13H,1-2H3/t4-/m0/s1
InChIKeyVTMQVSPBMUYXGU-BYPYZUCNSA-N
XLogP0.72
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(dimethyl-4H-1,2,4-triazol-3-yl)methanol
CID 18726738
1-(4-methyl-4H-1,2,4-triazol-3-yl)ethan-1-ol
CID 45085253
(5-ethyl-4-methyl-4H-1,2,4-triazol-3-yl)methanol
CID 53613687
(5-methyl-4-propyl-4H-1,2,4-triazol-3-yl)methanol
CID 71757591
(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)methanol
CID 71757969
[1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanol
CID 165997726
2-Fluoro-1-(1-methyl-1,2,4-triazol-3-yl)ethanol
CID 59330633
2,2,2-Trifluoro-1-(1-methyl-1,2,4-triazol-3-yl)ethanol
CID 59330640
[5-Methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 68355492
[4-Methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]methanol
CID 97619252
[5-(Difluoromethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115395995
(5-(Difluoromethyl)-4-methyl-4H-1,2,4-triazol-3-yl)methanol
CID 121597947

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2,2-trifluoroethanol?
The IUPAC name of (1S)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2,2-trifluoroethanol (CID 130856121) is (1S)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for (1S)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for (1S)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2,2-trifluoroethanol is Cc1nnc([C@H](O)C(F)(F)F)n1C.
What is the InChIKey of (1S)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2,2-trifluoroethanol?
The InChIKey is VTMQVSPBMUYXGU-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H8F3N3O/c1-3-10-11-5(12(3)2)4(13)6(7,8)9/h4,13H,1-2H3/t4-/m0/s1.
What are the key properties of (1S)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2,2-trifluoroethanol?
(1S)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2,2-trifluoroethanol has a molecular weight of 195.14 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 130856121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).