1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone

C12H11N3O3 — CID 82201489

IUPAC1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C12H11N3O3/c1-7-12(8(2)16)13-14-15(7)9-3-4-10-11(5-9)18-6-17-10/h3-5H,6H2,1-2H3
InChIKeyCNDDHBMUBKGDHR-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.51
Rot. Bonds2

About 1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone

1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone (PubChem CID 82201489) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
PubChem CID82201489
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C12H11N3O3/c1-7-12(8(2)16)13-14-15(7)9-3-4-10-11(5-9)18-6-17-10/h3-5H,6H2,1-2H3
InChIKeyCNDDHBMUBKGDHR-UHFFFAOYSA-N
XLogP1.51
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide
CID 53353124
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide
CID 119500291
1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671075
1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid
CID 56768649
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560087
[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone
CID 95973792
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide
CID 119429865
5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid
CID 82201506
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119429864
3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119228012
4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid
CID 82201518
1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone
CID 163168044

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone (CID 82201489) is 1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone is CC(=O)c1nnn(-c2ccc3c(c2)OCO3)c1C.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone?
The InChIKey is CNDDHBMUBKGDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-7-12(8(2)16)13-14-15(7)9-3-4-10-11(5-9)18-6-17-10/h3-5H,6H2,1-2H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone?
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone has a molecular weight of 245.24 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone is sourced from PubChem (CID 82201489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).