[5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone

C20H17Cl2N3O5 — CID 42730123

IUPAC[5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone
SMILESCCOCCOc1nc(-c2ccc3c(c2)OCO3)n(C(=O)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H17Cl2N3O5/c1-2-27-7-8-28-20-23-18(12-3-6-16-17(9-12)30-11-29-16)25(24-20)19(26)14-5-4-13(21)10-15(14)22/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyBKSYVOIZZQFWFH-UHFFFAOYSA-N
MW450.28 g/mol
LogP4.08
Rot. Bonds7

About [5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone

[5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone (PubChem CID 42730123) has the molecular formula C20H17Cl2N3O5 and a molecular weight of 450.28 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone
PubChem CID42730123
Molecular FormulaC20H17Cl2N3O5
Molecular Weight450.28 g/mol
Exact Mass449.05
IUPAC Name[5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone
SMILESCCOCCOc1nc(-c2ccc3c(c2)OCO3)n(C(=O)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H17Cl2N3O5/c1-2-27-7-8-28-20-23-18(12-3-6-16-17(9-12)30-11-29-16)25(24-20)19(26)14-5-4-13(21)10-15(14)22/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyBKSYVOIZZQFWFH-UHFFFAOYSA-N
XLogP4.08
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone
CID 42730398
[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone
CID 42730107
[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730154
[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730068
(2-chlorophenyl)-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]methanone
CID 42730210
(2,4-dichlorophenyl)-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)methanone
CID 1062032
(2,4-dichlorophenyl)-(3-methoxy-5-phenyl-1,2,4-triazol-1-yl)methanone
CID 42727132
2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665165
1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one
CID 42730061
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1029342
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-3,4-dichlorobenzamide
CID 1029360
2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
CID 2138959

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone (CID 42730123) is [5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone is CCOCCOc1nc(-c2ccc3c(c2)OCO3)n(C(=O)c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone?
The InChIKey is BKSYVOIZZQFWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O5/c1-2-27-7-8-28-20-23-18(12-3-6-16-17(9-12)30-11-29-16)25(24-20)19(26)14-5-4-13(21)10-15(14)22/h3-6,9-10H,2,7-8,11H2,1H3.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone?
[5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone has a molecular weight of 450.28 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone is sourced from PubChem (CID 42730123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).