4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile

C20H18F2N4O — CID 57206594

IUPAC4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile
SMILESC[C@@H](Cc1ccc(C#N)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N4O/c1-14(8-15-2-4-16(10-23)5-3-15)20(27,11-26-13-24-12-25-26)18-7-6-17(21)9-19(18)22/h2-7,9,12-14,27H,8,11H2,1H3/t14-,20+/m0/s1
InChIKeyWSFDDDTZASTIOI-VBKZILBWSA-N
MW368.39 g/mol
LogP3.19
Rot. Bonds6

About 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile

4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile (PubChem CID 57206594) has the molecular formula C20H18F2N4O and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile
PubChem CID57206594
Molecular FormulaC20H18F2N4O
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile
SMILESC[C@@H](Cc1ccc(C#N)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N4O/c1-14(8-15-2-4-16(10-23)5-3-15)20(27,11-26-13-24-12-25-26)18-7-6-17(21)9-19(18)22/h2-7,9,12-14,27H,8,11H2,1H3/t14-,20+/m0/s1
InChIKeyWSFDDDTZASTIOI-VBKZILBWSA-N
XLogP3.19
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile
CID 91613888
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile
CID 68644724
4-[[(4-cyanophenyl)methyl-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]amino]methyl]benzonitrile
CID 68644599
2-(4-cyanophenyl)-N-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 5480221
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
4-[(1E,3E)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]buta-1,3-dienyl]benzonitrile
CID 139793681
(1R,2R)-2-(2,4-difluorophenyl)-1-methoxy-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 6482139
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-5-pyrimidin-5-yl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
CID 141466775
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluoro-3-methylphenyl)ethynyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25020633
2-[[2-(4-cyanophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]acetic acid
CID 67556378

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile?
The IUPAC name of 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile (CID 57206594) is 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile.
What is the SMILES notation for 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile?
The canonical SMILES for 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile is C[C@@H](Cc1ccc(C#N)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile?
The InChIKey is WSFDDDTZASTIOI-VBKZILBWSA-N. The full InChI is InChI=1S/C20H18F2N4O/c1-14(8-15-2-4-16(10-23)5-3-15)20(27,11-26-13-24-12-25-26)18-7-6-17(21)9-19(18)22/h2-7,9,12-14,27H,8,11H2,1H3/t14-,20+/m0/s1.
What are the key properties of 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile?
4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile has a molecular weight of 368.39 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile is sourced from PubChem (CID 57206594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).