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

C18H16ClF2N3OSe — CID 171351195

IUPAC1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(C[Se]Cc1ccccc1Cl)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H16ClF2N3OSe/c19-16-4-2-1-3-13(16)8-26-10-18(25,9-24-12-22-11-23-24)15-6-5-14(20)7-17(15)21/h1-7,11-12,25H,8-10H2
InChIKeyNGURICSFKOVJMI-UHFFFAOYSA-N
MW442.76 g/mol
LogP3.42
Rot. Bonds7

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

1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 171351195) has the molecular formula C18H16ClF2N3OSe and a molecular weight of 442.76 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID171351195
Molecular FormulaC18H16ClF2N3OSe
Molecular Weight442.76 g/mol
Exact Mass443.01
IUPAC Name1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(C[Se]Cc1ccccc1Cl)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H16ClF2N3OSe/c19-16-4-2-1-3-13(16)8-26-10-18(25,9-24-12-22-11-23-24)15-6-5-14(20)7-17(15)21/h1-7,11-12,25H,8-10H2
InChIKeyNGURICSFKOVJMI-UHFFFAOYSA-N
XLogP3.42
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.76
LogP ≤ 53.42
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

2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 171345060
1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 56966763
1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70695986
(2-chlorophenyl)methyl N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylcarbamodithioate
CID 86280586
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
1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 86296331
1-[3-[2-(2-chlorophenyl)ethenyl]pyrrol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 67879733
1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 71589503
2-(2,4-difluorophenyl)-1-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794
2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175009522
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol
CID 11121337

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 171351195) is 1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(C[Se]Cc1ccccc1Cl)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is NGURICSFKOVJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N3OSe/c19-16-4-2-1-3-13(16)8-26-10-18(25,9-24-12-22-11-23-24)15-6-5-14(20)7-17(15)21/h1-7,11-12,25H,8-10H2.
What are the key properties of 1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 442.76 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 171351195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).