1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide

C15H19N5O3 — CID 119500291

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide
SMILESCNCCNC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C15H19N5O3/c1-10-14(15(21)17-6-5-16-2)18-19-20(10)11-3-4-12-13(9-11)23-8-7-22-12/h3-4,9,16H,5-8H2,1-2H3,(H,17,21)
InChIKeyOOGLOLTYACTNIJ-UHFFFAOYSA-N
MW317.35 g/mol
LogP0.30
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide (PubChem CID 119500291) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide
PubChem CID119500291
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide
SMILESCNCCNC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C15H19N5O3/c1-10-14(15(21)17-6-5-16-2)18-19-20(10)11-3-4-12-13(9-11)23-8-7-22-12/h3-4,9,16H,5-8H2,1-2H3,(H,17,21)
InChIKeyOOGLOLTYACTNIJ-UHFFFAOYSA-N
XLogP0.30
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide
CID 119429865
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119429864
2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241633
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[(2-methylpyrazol-3-yl)methyl]triazole-4-carboxamide
CID 126770974
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119188117
N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide
CID 119032814
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-piperidin-3-yltriazole-4-carboxamide
CID 119424625
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-methyltriazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560087
3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119228012
N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide
CID 95179714
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide (CID 119500291) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide is CNCCNC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1C.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide?
The InChIKey is OOGLOLTYACTNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-10-14(15(21)17-6-5-16-2)18-19-20(10)11-3-4-12-13(9-11)23-8-7-22-12/h3-4,9,16H,5-8H2,1-2H3,(H,17,21).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide has a molecular weight of 317.35 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 119500291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).