1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine

C14H18N4O2S — CID 103884573

About 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine

1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 103884573) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

• Compound Name: 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
• PubChem CID: 103884573
• Molecular Formula: C14H18N4O2S
• Molecular Weight: 306.39 g/mol
• Exact Mass: 306.12
• IUPAC Name: 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
• SMILES: CSc1cc2c(cc1CNCc1ncn(C)n1)OCCO2
• InChI: InChI=1S/C14H18N4O2S/c1-18-9-16-14(17-18)8-15-7-10-5-11-12(6-13(10)21-2)20-4-3-19-11/h5-6,9,15H,3-4,7-8H2,1-2H3
• InChIKey: KKMAGYOPBNWFMB-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.39
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?

The IUPAC name of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 103884573) is 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine.

What is the SMILES notation for 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?

The canonical SMILES for 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine is CSc1cc2c(cc1CNCc1ncn(C)n1)OCCO2.

What is the InChIKey of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?

The InChIKey is KKMAGYOPBNWFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-18-9-16-14(17-18)8-15-7-10-5-11-12(6-13(10)21-2)20-4-3-19-11/h5-6,9,15H,3-4,7-8H2,1-2H3.

What are the key properties of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?

1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 306.39 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-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 103884573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).