[4-ethyl-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

C15H20N4OS — CID 66361188

About [4-ethyl-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

[4-ethyl-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 66361188) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is [4-ethyl-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

• Compound Name: [4-ethyl-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
• PubChem CID: 66361188
• Molecular Formula: C15H20N4OS
• Molecular Weight: 304.42 g/mol
• Exact Mass: 304.14
• IUPAC Name: [4-ethyl-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
• SMILES: CCn1c(CN)nnc1SCC1Cc2cc(C)ccc2O1
• InChI: InChI=1S/C15H20N4OS/c1-3-19-14(8-16)17-18-15(19)21-9-12-7-11-6-10(2)4-5-13(11)20-12/h4-6,12H,3,7-9,16H2,1-2H3
• InChIKey: NWZZMONSUXTWIX-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 65.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.42
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?

The IUPAC name of [4-ethyl-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 66361188) is [4-ethyl-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

What is the SMILES notation for [4-ethyl-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?

The canonical SMILES for [4-ethyl-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCC1Cc2cc(C)ccc2O1.

What is the InChIKey of [4-ethyl-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?

The InChIKey is NWZZMONSUXTWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-3-19-14(8-16)17-18-15(19)21-9-12-7-11-6-10(2)4-5-13(11)20-12/h4-6,12H,3,7-9,16H2,1-2H3.

What are the key properties of [4-ethyl-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?

[4-ethyl-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 304.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-ethyl-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 66361188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).