2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C18H16F3N3OSe — CID 171345060

IUPAC2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(C[Se]Cc1cccc(F)c1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H16F3N3OSe/c19-14-3-1-2-13(6-14)8-26-10-18(25,9-24-12-22-11-23-24)16-5-4-15(20)7-17(16)21/h1-7,11-12,25H,8-10H2
InChIKeyYPQIHRMGHHMFQG-UHFFFAOYSA-N
MW426.30 g/mol
LogP2.91
Rot. Bonds7

About 2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 171345060) has the molecular formula C18H16F3N3OSe and a molecular weight of 426.30 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID171345060
Molecular FormulaC18H16F3N3OSe
Molecular Weight426.30 g/mol
Exact Mass427.04
IUPAC Name2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(C[Se]Cc1cccc(F)c1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H16F3N3OSe/c19-14-3-1-2-13(6-14)8-26-10-18(25,9-24-12-22-11-23-24)16-5-4-15(20)7-17(16)21/h1-7,11-12,25H,8-10H2
InChIKeyYPQIHRMGHHMFQG-UHFFFAOYSA-N
XLogP2.91
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 171351195
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
(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
2-(2,4-difluorophenyl)-1-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794
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-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol
CID 11121337
2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one
CID 136657226
2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175009522
1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10717458
1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10594877
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
2-(2,4-difluorophenyl)-1-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70691806

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 171345060) is 2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(C[Se]Cc1cccc(F)c1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is YPQIHRMGHHMFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3OSe/c19-14-3-1-2-13(6-14)8-26-10-18(25,9-24-12-22-11-23-24)16-5-4-15(20)7-17(16)21/h1-7,11-12,25H,8-10H2.
What are the key properties of 2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 426.30 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 171345060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).