4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile

C21H19F2N5O — CID 71451638

IUPAC4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile
SMILESN#Cc1ccc(N(CC(O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)cc1
InChIInChI=1S/C21H19F2N5O/c22-16-3-8-19(20(23)9-16)21(29,11-27-14-25-13-26-27)12-28(18-6-7-18)17-4-1-15(10-24)2-5-17/h1-5,8-9,13-14,18,29H,6-7,11-12H2
InChIKeyGVICSXXATFZPCM-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.98
Rot. Bonds7

About 4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile

4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile (PubChem CID 71451638) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile
PubChem CID71451638
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile
SMILESN#Cc1ccc(N(CC(O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)cc1
InChIInChI=1S/C21H19F2N5O/c22-16-3-8-19(20(23)9-16)21(29,11-27-14-25-13-26-27)12-28(18-6-7-18)17-4-1-15(10-24)2-5-17/h1-5,8-9,13-14,18,29H,6-7,11-12H2
InChIKeyGVICSXXATFZPCM-UHFFFAOYSA-N
XLogP2.98
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]triazol-1-yl]methyl]benzonitrile
CID 46946661
2-(2,4-difluorophenyl)-1-[methyl(piperidin-4-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 50907306
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
4-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propylamino]methyl]triazol-1-yl]methyl]benzonitrile
CID 46174913
4-[[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4,7a-dihydro-3aH-indazol-5-ylidene]amino]methyl]benzonitrile
CID 90725672
4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile
CID 57206594
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 11524470
2-(2,4-difluorophenyl)-1-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794
1-[cyclopropyl-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]amino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46945667
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
1-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl-cyclopropylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46946459

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile?
The IUPAC name of 4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile (CID 71451638) is 4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile.
What is the SMILES notation for 4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile?
The canonical SMILES for 4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile is N#Cc1ccc(N(CC(O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)cc1.
What is the InChIKey of 4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile?
The InChIKey is GVICSXXATFZPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O/c22-16-3-8-19(20(23)9-16)21(29,11-27-14-25-13-26-27)12-28(18-6-7-18)17-4-1-15(10-24)2-5-17/h1-5,8-9,13-14,18,29H,6-7,11-12H2.
What are the key properties of 4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile?
4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile has a molecular weight of 395.41 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile is sourced from PubChem (CID 71451638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).