1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazole-3-carbonitrile

C13H11F3N4O — CID 97327223

IUPAC1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(C[C@H](O)Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H11F3N4O/c14-13(15,16)10-3-1-9(2-4-10)5-11(21)7-20-8-18-12(6-17)19-20/h1-4,8,11,21H,5,7H2/t11-/m1/s1
InChIKeyPHOSZKTYQPMJCM-LLVKDONJSA-N
MW296.25 g/mol
LogP1.77
Rot. Bonds4

About 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazole-3-carbonitrile

1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 97327223) has the molecular formula C13H11F3N4O and a molecular weight of 296.25 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazole-3-carbonitrile
PubChem CID97327223
Molecular FormulaC13H11F3N4O
Molecular Weight296.25 g/mol
Exact Mass296.09
IUPAC Name1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(C[C@H](O)Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H11F3N4O/c14-13(15,16)10-3-1-9(2-4-10)5-11(21)7-20-8-18-12(6-17)19-20/h1-4,8,11,21H,5,7H2/t11-/m1/s1
InChIKeyPHOSZKTYQPMJCM-LLVKDONJSA-N
XLogP1.77
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 97327253
1-(2-hydroxy-3-methoxypropyl)-1,2,4-triazole-3-carbonitrile
CID 63930681
3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-5,6-dimethylpyrimidin-4-one
CID 75501776
(2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 97243210
1-(2-hydroxy-3-piperazin-1-ylpropyl)-1,2,4-triazole-3-carbonitrile
CID 65449452
(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 66549168
5,5,5-trifluoro-1-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 79953429
1-(2-pyridin-2-ylimidazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 109411339
1-methoxy-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 62606366
1-(2,5-dimethylpyrazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 115811618
1-(1H-imidazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 62115942
1-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile
CID 139532794

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazole-3-carbonitrile (CID 97327223) is 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(C[C@H](O)Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is PHOSZKTYQPMJCM-LLVKDONJSA-N. The full InChI is InChI=1S/C13H11F3N4O/c14-13(15,16)10-3-1-9(2-4-10)5-11(21)7-20-8-18-12(6-17)19-20/h1-4,8,11,21H,5,7H2/t11-/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazole-3-carbonitrile?
1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 296.25 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 97327223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).