N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

C23H20N4O6 — CID 46134133

IUPACN-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCOCCOc1nc(-c2ccco2)n(-c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)n1
InChIInChI=1S/C23H20N4O6/c1-29-10-11-31-23-25-21(19-6-3-9-30-19)27(26-23)17-5-2-4-16(13-17)24-22(28)15-7-8-18-20(12-15)33-14-32-18/h2-9,12-13H,10-11,14H2,1H3,(H,24,28)
InChIKeyQIWQACBMQQZOTF-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.53
Rot. Bonds8

About N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46134133) has the molecular formula C23H20N4O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46134133
Molecular FormulaC23H20N4O6
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC NameN-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCOCCOc1nc(-c2ccco2)n(-c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)n1
InChIInChI=1S/C23H20N4O6/c1-29-10-11-31-23-25-21(19-6-3-9-30-19)27(26-23)17-5-2-4-16(13-17)24-22(28)15-7-8-18-20(12-15)33-14-32-18/h2-9,12-13H,10-11,14H2,1H3,(H,24,28)
InChIKeyQIWQACBMQQZOTF-UHFFFAOYSA-N
XLogP3.53
TPSA109.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbenzamide
CID 83276924
1-(2,4-difluorophenyl)-3-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]urea
CID 42809783
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide
CID 42809860
N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
CID 42810017
N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42810019
1-[3-[5-(furan-2-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea
CID 83275426
N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1030294
N-(1,3-benzodioxol-5-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide
CID 71707580
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-3,4-dichlorobenzamide
CID 1029360
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 1029375
[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730154
5-(furan-2-yl)-1-(3-methylphenyl)-N-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 42880997

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 46134133) is N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is COCCOc1nc(-c2ccco2)n(-c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)n1.
What is the InChIKey of N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QIWQACBMQQZOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6/c1-29-10-11-31-23-25-21(19-6-3-9-30-19)27(26-23)17-5-2-4-16(13-17)24-22(28)15-7-8-18-20(12-15)33-14-32-18/h2-9,12-13H,10-11,14H2,1H3,(H,24,28).
What are the key properties of N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 448.44 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46134133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).