1-[2-(2,4-difluorophenyl)-2-[(4-methoxyphenyl)methylselanyl]ethyl]-1,2,4-triazole

C18H17F2N3OSe — CID 164626659

IUPAC1-[2-(2,4-difluorophenyl)-2-[(4-methoxyphenyl)methylselanyl]ethyl]-1,2,4-triazole
SMILESCOc1ccc(C[Se]C(Cn2cncn2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H17F2N3OSe/c1-24-15-5-2-13(3-6-15)10-25-18(9-23-12-21-11-22-23)16-7-4-14(19)8-17(16)20/h2-8,11-12,18H,9-10H2,1H3
InChIKeyZMSCMOCANLTGKE-UHFFFAOYSA-N
MW408.31 g/mol
LogP3.21
Rot. Bonds7

About 1-[2-(2,4-difluorophenyl)-2-[(4-methoxyphenyl)methylselanyl]ethyl]-1,2,4-triazole

1-[2-(2,4-difluorophenyl)-2-[(4-methoxyphenyl)methylselanyl]ethyl]-1,2,4-triazole (PubChem CID 164626659) has the molecular formula C18H17F2N3OSe and a molecular weight of 408.31 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)-2-[(4-methoxyphenyl)methylselanyl]ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)-2-[(4-methoxyphenyl)methylselanyl]ethyl]-1,2,4-triazole
PubChem CID164626659
Molecular FormulaC18H17F2N3OSe
Molecular Weight408.31 g/mol
Exact Mass409.05
IUPAC Name1-[2-(2,4-difluorophenyl)-2-[(4-methoxyphenyl)methylselanyl]ethyl]-1,2,4-triazole
SMILESCOc1ccc(C[Se]C(Cn2cncn2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H17F2N3OSe/c1-24-15-5-2-13(3-6-15)10-25-18(9-23-12-21-11-22-23)16-7-4-14(19)8-17(16)20/h2-8,11-12,18H,9-10H2,1H3
InChIKeyZMSCMOCANLTGKE-UHFFFAOYSA-N
XLogP3.21
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(2,4-difluorophenyl)-2-[(4-methoxyphenyl)methylselanyl]ethyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)-2-[(4-methoxyphenyl)methylselanyl]ethyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(2,4-difluorophenyl)-2-[(4-methoxyphenyl)methylselanyl]ethyl]-1,2,4-triazole (CID 164626659) is 1-[2-(2,4-difluorophenyl)-2-[(4-methoxyphenyl)methylselanyl]ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)-2-[(4-methoxyphenyl)methylselanyl]ethyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)-2-[(4-methoxyphenyl)methylselanyl]ethyl]-1,2,4-triazole is COc1ccc(C[Se]C(Cn2cncn2)c2ccc(F)cc2F)cc1.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)-2-[(4-methoxyphenyl)methylselanyl]ethyl]-1,2,4-triazole?
The InChIKey is ZMSCMOCANLTGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3OSe/c1-24-15-5-2-13(3-6-15)10-25-18(9-23-12-21-11-22-23)16-7-4-14(19)8-17(16)20/h2-8,11-12,18H,9-10H2,1H3.
What are the key properties of 1-[2-(2,4-difluorophenyl)-2-[(4-methoxyphenyl)methylselanyl]ethyl]-1,2,4-triazole?
1-[2-(2,4-difluorophenyl)-2-[(4-methoxyphenyl)methylselanyl]ethyl]-1,2,4-triazole has a molecular weight of 408.31 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)-2-[(4-methoxyphenyl)methylselanyl]ethyl]-1,2,4-triazole is sourced from PubChem (CID 164626659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).