[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone

C20H19N3O6 — CID 42730154

IUPAC[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
SMILESCOCCOc1nc(-c2ccc3c(c2)OCO3)n(C(=O)c2cccc(OC)c2)n1
InChIInChI=1S/C20H19N3O6/c1-25-8-9-27-20-21-18(13-6-7-16-17(11-13)29-12-28-16)23(22-20)19(24)14-4-3-5-15(10-14)26-2/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyXUIZMSFNPLHKAN-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.40
Rot. Bonds7

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

[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 42730154) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
PubChem CID42730154
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
SMILESCOCCOc1nc(-c2ccc3c(c2)OCO3)n(C(=O)c2cccc(OC)c2)n1
InChIInChI=1S/C20H19N3O6/c1-25-8-9-27-20-21-18(13-6-7-16-17(11-13)29-12-28-16)23(22-20)19(24)14-4-3-5-15(10-14)26-2/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyXUIZMSFNPLHKAN-UHFFFAOYSA-N
XLogP2.40
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730068
1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729433
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide
CID 42809860
[5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone
CID 42730123
1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazole
CID 42730160
[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42731120
1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 42731173
5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole
CID 42730159
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide
CID 42778436
(2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 4567184
5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenoxy)methyl]-1-methyl-1,2,4-triazole
CID 72892764
N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 46134133

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone (CID 42730154) is [5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone is COCCOc1nc(-c2ccc3c(c2)OCO3)n(C(=O)c2cccc(OC)c2)n1.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is XUIZMSFNPLHKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-25-8-9-27-20-21-18(13-6-7-16-17(11-13)29-12-28-16)23(22-20)19(24)14-4-3-5-15(10-14)26-2/h3-7,10-11H,8-9,12H2,1-2H3.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 397.39 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 42730154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).