1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole

C18H15Cl2N3O3 — CID 3009096

IUPAC1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole
SMILESClc1ccc(COC(Cn2cncn2)c2ccc3c(c2)OCO3)c(Cl)c1
InChIInChI=1S/C18H15Cl2N3O3/c19-14-3-1-13(15(20)6-14)8-24-18(7-23-10-21-9-22-23)12-2-4-16-17(5-12)26-11-25-16/h1-6,9-10,18H,7-8,11H2
InChIKeyJJJQDBMBFKPQMI-UHFFFAOYSA-N
MW392.24 g/mol
LogP4.27
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole

1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole (PubChem CID 3009096) has the molecular formula C18H15Cl2N3O3 and a molecular weight of 392.24 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole
PubChem CID3009096
Molecular FormulaC18H15Cl2N3O3
Molecular Weight392.24 g/mol
Exact Mass391.05
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole
SMILESClc1ccc(COC(Cn2cncn2)c2ccc3c(c2)OCO3)c(Cl)c1
InChIInChI=1S/C18H15Cl2N3O3/c19-14-3-1-13(15(20)6-14)8-24-18(7-23-10-21-9-22-23)12-2-4-16-17(5-12)26-11-25-16/h1-6,9-10,18H,7-8,11H2
InChIKeyJJJQDBMBFKPQMI-UHFFFAOYSA-N
XLogP4.27
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine
CID 16788265
1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70382628
[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2,4-dichlorophenyl)methoxy]azanium chloride
CID 2766524
N'-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimidamide;hydrochloride
CID 131632842
1-[2-(2,4-dichlorophenyl)-2-ethoxyethyl]-1,2,4-triazole;nitric acid
CID 70453630
1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimine
CID 54420429
2-[1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]butan-1-ol
CID 89492984
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;rhodium
CID 142358126
1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 75382687
1-[(2,4-dichlorophenyl)methoxy]-N,N-diethylethanamine
CID 70293179
1-[[(2R,6R)-6-[2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)ethoxy]oxan-2-yl]methyl]-1,2,4-triazole
CID 54388384
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175114799

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole (CID 3009096) is 1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole is Clc1ccc(COC(Cn2cncn2)c2ccc3c(c2)OCO3)c(Cl)c1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole?
The InChIKey is JJJQDBMBFKPQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O3/c19-14-3-1-13(15(20)6-14)8-24-18(7-23-10-21-9-22-23)12-2-4-16-17(5-12)26-11-25-16/h1-6,9-10,18H,7-8,11H2.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole?
1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole has a molecular weight of 392.24 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1,2,4-triazole is sourced from PubChem (CID 3009096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).