1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

C13H16N4O2S — CID 104604578

IUPAC1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCNC(CSc1ncnn1C)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N4O2S/c1-14-10(6-20-13-15-7-16-17(13)2)9-3-4-11-12(5-9)19-8-18-11/h3-5,7,10,14H,6,8H2,1-2H3
InChIKeyVPVUARKPSUIFPM-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.60
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (PubChem CID 104604578) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
PubChem CID104604578
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCNC(CSc1ncnn1C)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N4O2S/c1-14-10(6-20-13-15-7-16-17(13)2)9-3-4-11-12(5-9)19-8-18-11/h3-5,7,10,14H,6,8H2,1-2H3
InChIKeyVPVUARKPSUIFPM-UHFFFAOYSA-N
XLogP1.60
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine with MolForge

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Related Compounds

N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 104604682
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine
CID 64615340
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-pyrimidin-2-ylsulfanylethanamine
CID 64649823
4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid
CID 116953624
N-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64620244
3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine
CID 171532357
1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 61064188
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997578
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine
CID 64633495
1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine
CID 116950084
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine
CID 64674417

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (CID 104604578) is 1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is CNC(CSc1ncnn1C)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The InChIKey is VPVUARKPSUIFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-14-10(6-20-13-15-7-16-17(13)2)9-3-4-11-12(5-9)19-8-18-11/h3-5,7,10,14H,6,8H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine has a molecular weight of 292.36 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 104604578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).