1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol

C13H14F3N3O2 — CID 15197548

IUPAC1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol
SMILESCC(O)C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3O2/c1-9(20)12(21,6-19-8-17-7-18-19)10-2-4-11(5-3-10)13(14,15)16/h2-5,7-9,20-21H,6H2,1H3
InChIKeyHLMSAJMYPLAUFC-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.57
Rot. Bonds4

About 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol

1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol (PubChem CID 15197548) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol.

Molecular Properties

Compound Name1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol
PubChem CID15197548
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol
SMILESCC(O)C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3O2/c1-9(20)12(21,6-19-8-17-7-18-19)10-2-4-11(5-3-10)13(14,15)16/h2-5,7-9,20-21H,6H2,1H3
InChIKeyHLMSAJMYPLAUFC-UHFFFAOYSA-N
XLogP1.57
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]acetic acid
CID 67622056
(2S,3R)-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
CID 124577307
4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 15096584
1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 13491628
1-fluoro-1,2-diphenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 150440123
2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpentan-2-ol
CID 139941557
1,2-bis(4-methoxyphenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13391690
(2R,3R)-2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)-3-(triazol-2-yl)butan-2-ol
CID 10313850
1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70351077
N-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide
CID 15669912
N-[3-methyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide
CID 122162145
(2R,3R)-3-amino-2-(2-fluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10658310

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol?
The IUPAC name of 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol (CID 15197548) is 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol.
What is the SMILES notation for 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol?
The canonical SMILES for 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol is CC(O)C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol?
The InChIKey is HLMSAJMYPLAUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-9(20)12(21,6-19-8-17-7-18-19)10-2-4-11(5-3-10)13(14,15)16/h2-5,7-9,20-21H,6H2,1H3.
What are the key properties of 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol?
1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol has a molecular weight of 301.27 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol is sourced from PubChem (CID 15197548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).