1-[2-(2,4-dichlorophenyl)-2-pentan-2-yloxyethenyl]-1,2,4-triazole

C15H17Cl2N3O — CID 70537048

IUPAC1-[2-(2,4-dichlorophenyl)-2-pentan-2-yloxyethenyl]-1,2,4-triazole
SMILESCCCC(C)OC(=Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2N3O/c1-3-4-11(2)21-15(8-20-10-18-9-19-20)13-6-5-12(16)7-14(13)17/h5-11H,3-4H2,1-2H3
InChIKeyCLEFNSVIRHUPMG-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.75
Rot. Bonds6

About 1-[2-(2,4-dichlorophenyl)-2-pentan-2-yloxyethenyl]-1,2,4-triazole

1-[2-(2,4-dichlorophenyl)-2-pentan-2-yloxyethenyl]-1,2,4-triazole (PubChem CID 70537048) has the molecular formula C15H17Cl2N3O and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-2-pentan-2-yloxyethenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)-2-pentan-2-yloxyethenyl]-1,2,4-triazole
PubChem CID70537048
Molecular FormulaC15H17Cl2N3O
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-[2-(2,4-dichlorophenyl)-2-pentan-2-yloxyethenyl]-1,2,4-triazole
SMILESCCCC(C)OC(=Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2N3O/c1-3-4-11(2)21-15(8-20-10-18-9-19-20)13-6-5-12(16)7-14(13)17/h5-11H,3-4H2,1-2H3
InChIKeyCLEFNSVIRHUPMG-UHFFFAOYSA-N
XLogP4.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-2-(2,4-dichlorophenyl)-2-ethoxyethenyl]-1,2,4-triazole
CID 70539608
[1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate
CID 139894512
1-[(E)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole
CID 50988829
1-(2,4-dichlorophenyl)-N-methoxy-2-(1,2,4-triazol-1-yl)ethenamine
CID 57015366
[2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate
CID 56692672
2,4-dichloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 16574178
4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione
CID 23625915
1-[2-(2,4-dichlorophenyl)prop-2-enyl]-1,2,4-triazole
CID 10587009
pentan-2-yl 2-chloro-4-hydroxybenzoate
CID 70617362
1-(2,4-dichlorophenyl)-3-methylhexan-1-one
CID 114968710
(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-pentan-2-yloxyethenyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-pentan-2-yloxyethenyl]-1,2,4-triazole (CID 70537048) is 1-[2-(2,4-dichlorophenyl)-2-pentan-2-yloxyethenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-2-pentan-2-yloxyethenyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-2-pentan-2-yloxyethenyl]-1,2,4-triazole is CCCC(C)OC(=Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-2-pentan-2-yloxyethenyl]-1,2,4-triazole?
The InChIKey is CLEFNSVIRHUPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O/c1-3-4-11(2)21-15(8-20-10-18-9-19-20)13-6-5-12(16)7-14(13)17/h5-11H,3-4H2,1-2H3.
What are the key properties of 1-[2-(2,4-dichlorophenyl)-2-pentan-2-yloxyethenyl]-1,2,4-triazole?
1-[2-(2,4-dichlorophenyl)-2-pentan-2-yloxyethenyl]-1,2,4-triazole has a molecular weight of 326.23 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)-2-pentan-2-yloxyethenyl]-1,2,4-triazole is sourced from PubChem (CID 70537048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).