4-butyl-1-[2-(2,4-dichlorophenyl)-2-[(2,4-difluorophenyl)methoxy]ethyl]triazole

C21H21Cl2F2N3O — CID 53377900

IUPAC4-butyl-1-[2-(2,4-dichlorophenyl)-2-[(2,4-difluorophenyl)methoxy]ethyl]triazole
SMILESCCCCc1cn(CC(OCc2ccc(F)cc2F)c2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C21H21Cl2F2N3O/c1-2-3-4-17-11-28(27-26-17)12-21(18-8-6-15(22)9-19(18)23)29-13-14-5-7-16(24)10-20(14)25/h5-11,21H,2-4,12-13H2,1H3
InChIKeyIQDNQWGCNVCRRZ-UHFFFAOYSA-N
MW440.32 g/mol
LogP6.16
Rot. Bonds9

About 4-butyl-1-[2-(2,4-dichlorophenyl)-2-[(2,4-difluorophenyl)methoxy]ethyl]triazole

4-butyl-1-[2-(2,4-dichlorophenyl)-2-[(2,4-difluorophenyl)methoxy]ethyl]triazole (PubChem CID 53377900) has the molecular formula C21H21Cl2F2N3O and a molecular weight of 440.32 g/mol. Its IUPAC name is 4-butyl-1-[2-(2,4-dichlorophenyl)-2-[(2,4-difluorophenyl)methoxy]ethyl]triazole.

Molecular Properties

Compound Name4-butyl-1-[2-(2,4-dichlorophenyl)-2-[(2,4-difluorophenyl)methoxy]ethyl]triazole
PubChem CID53377900
Molecular FormulaC21H21Cl2F2N3O
Molecular Weight440.32 g/mol
Exact Mass439.10
IUPAC Name4-butyl-1-[2-(2,4-dichlorophenyl)-2-[(2,4-difluorophenyl)methoxy]ethyl]triazole
SMILESCCCCc1cn(CC(OCc2ccc(F)cc2F)c2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C21H21Cl2F2N3O/c1-2-3-4-17-11-28(27-26-17)12-21(18-8-6-15(22)9-19(18)23)29-13-14-5-7-16(24)10-20(14)25/h5-11,21H,2-4,12-13H2,1H3
InChIKeyIQDNQWGCNVCRRZ-UHFFFAOYSA-N
XLogP6.16
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.32
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[2-(2,4-dichlorophenyl)-2-[(2,4-difluorophenyl)methoxy]ethyl]triazole?
The IUPAC name of 4-butyl-1-[2-(2,4-dichlorophenyl)-2-[(2,4-difluorophenyl)methoxy]ethyl]triazole (CID 53377900) is 4-butyl-1-[2-(2,4-dichlorophenyl)-2-[(2,4-difluorophenyl)methoxy]ethyl]triazole.
What is the SMILES notation for 4-butyl-1-[2-(2,4-dichlorophenyl)-2-[(2,4-difluorophenyl)methoxy]ethyl]triazole?
The canonical SMILES for 4-butyl-1-[2-(2,4-dichlorophenyl)-2-[(2,4-difluorophenyl)methoxy]ethyl]triazole is CCCCc1cn(CC(OCc2ccc(F)cc2F)c2ccc(Cl)cc2Cl)nn1.
What is the InChIKey of 4-butyl-1-[2-(2,4-dichlorophenyl)-2-[(2,4-difluorophenyl)methoxy]ethyl]triazole?
The InChIKey is IQDNQWGCNVCRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F2N3O/c1-2-3-4-17-11-28(27-26-17)12-21(18-8-6-15(22)9-19(18)23)29-13-14-5-7-16(24)10-20(14)25/h5-11,21H,2-4,12-13H2,1H3.
What are the key properties of 4-butyl-1-[2-(2,4-dichlorophenyl)-2-[(2,4-difluorophenyl)methoxy]ethyl]triazole?
4-butyl-1-[2-(2,4-dichlorophenyl)-2-[(2,4-difluorophenyl)methoxy]ethyl]triazole has a molecular weight of 440.32 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[2-(2,4-dichlorophenyl)-2-[(2,4-difluorophenyl)methoxy]ethyl]triazole is sourced from PubChem (CID 53377900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).