6-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C13H15N5O3 — CID 103543064

IUPAC6-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(NC(=O)c1cc2c(cc1N)OCO2)c1nncn1C
InChIInChI=1S/C13H15N5O3/c1-7(12-17-15-5-18(12)2)16-13(19)8-3-10-11(4-9(8)14)21-6-20-10/h3-5,7H,6,14H2,1-2H3,(H,16,19)
InChIKeyGFRBWCBTJLHBNA-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.62
Rot. Bonds3

About 6-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide

6-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 103543064) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 6-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID103543064
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name6-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(NC(=O)c1cc2c(cc1N)OCO2)c1nncn1C
InChIInChI=1S/C13H15N5O3/c1-7(12-17-15-5-18(12)2)16-13(19)8-3-10-11(4-9(8)14)21-6-20-10/h3-5,7H,6,14H2,1-2H3,(H,16,19)
InChIKeyGFRBWCBTJLHBNA-UHFFFAOYSA-N
XLogP0.62
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62117116
5-amino-2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62119905
6-amino-N-(3,3-dimethylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543392
2-amino-5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-4-carboxamide
CID 114922476
2-chloro-5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 106501729
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid
CID 60941368
6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543193
6-amino-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543416
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94866881
2-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62103795
2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 54878197
5-bromo-2-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 103874904

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 103543064) is 6-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide is CC(NC(=O)c1cc2c(cc1N)OCO2)c1nncn1C.
What is the InChIKey of 6-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GFRBWCBTJLHBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-7(12-17-15-5-18(12)2)16-13(19)8-3-10-11(4-9(8)14)21-6-20-10/h3-5,7H,6,14H2,1-2H3,(H,16,19).
What are the key properties of 6-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
6-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 289.30 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103543064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).