3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole

C20H22BrN3S2 — CID 19722804

About 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole

3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole (PubChem CID 19722804) has the molecular formula C20H22BrN3S2 and a molecular weight of 448.46 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
• PubChem CID: 19722804
• Molecular Formula: C20H22BrN3S2
• Molecular Weight: 448.46 g/mol
• Exact Mass: 447.04
• IUPAC Name: 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
• SMILES: CCn1c(SCc2cccc(Br)c2)nnc1-c1csc2c1CCC(C)C2
• InChI: InChI=1S/C20H22BrN3S2/c1-3-24-19(17-12-25-18-9-13(2)7-8-16(17)18)22-23-20(24)26-11-14-5-4-6-15(21)10-14/h4-6,10,12-13H,3,7-9,11H2,1-2H3
• InChIKey: KFJVZBPVBWAKSI-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.46
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?

The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole (CID 19722804) is 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole.

What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?

The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole is CCn1c(SCc2cccc(Br)c2)nnc1-c1csc2c1CCC(C)C2.

What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?

The InChIKey is KFJVZBPVBWAKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3S2/c1-3-24-19(17-12-25-18-9-13(2)7-8-16(17)18)22-23-20(24)26-11-14-5-4-6-15(21)10-14/h4-6,10,12-13H,3,7-9,11H2,1-2H3.

What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?

3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole has a molecular weight of 448.46 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole is sourced from PubChem (CID 19722804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).