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

C19H17N3O5 — CID 42730068

IUPAC[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
SMILESCCOc1nc(-c2ccc3c(c2)OCO3)n(C(=O)c2cccc(OC)c2)n1
InChIInChI=1S/C19H17N3O5/c1-3-25-19-20-17(12-7-8-15-16(10-12)27-11-26-15)22(21-19)18(23)13-5-4-6-14(9-13)24-2/h4-10H,3,11H2,1-2H3
InChIKeyFJQBXJHBFZZEDI-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.77
Rot. Bonds5

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

[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 42730068) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
PubChem CID42730068
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
SMILESCCOc1nc(-c2ccc3c(c2)OCO3)n(C(=O)c2cccc(OC)c2)n1
InChIInChI=1S/C19H17N3O5/c1-3-25-19-20-17(12-7-8-15-16(10-12)27-11-26-15)22(21-19)18(23)13-5-4-6-14(9-13)24-2/h4-10H,3,11H2,1-2H3
InChIKeyFJQBXJHBFZZEDI-UHFFFAOYSA-N
XLogP2.77
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730154
1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729433
1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one
CID 42730061
[5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone
CID 42730123
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1029342
1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 42731173
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 1029375
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-3,4-dichlorobenzamide
CID 1029360
5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenoxy)methyl]-1-methyl-1,2,4-triazole
CID 72892764
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide
CID 42778436
[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone
CID 42730107
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide
CID 42809860

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone (CID 42730068) is [5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone is CCOc1nc(-c2ccc3c(c2)OCO3)n(C(=O)c2cccc(OC)c2)n1.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is FJQBXJHBFZZEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-3-25-19-20-17(12-7-8-15-16(10-12)27-11-26-15)22(21-19)18(23)13-5-4-6-14(9-13)24-2/h4-10H,3,11H2,1-2H3.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 367.36 g/mol, XLogP of 2.77, 5 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-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 42730068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).