3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole

C21H21Cl2N3S2 — CID 29055901

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 29055901) has the molecular formula C21H21Cl2N3S2 and a molecular weight of 450.46 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole
• PubChem CID: 29055901
• Molecular Formula: C21H21Cl2N3S2
• Molecular Weight: 450.46 g/mol
• Exact Mass: 449.06
• IUPAC Name: 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole
• SMILES: C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1csc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C21H21Cl2N3S2/c1-3-8-26-20(16-12-27-19-9-13(2)4-6-15(16)19)24-25-21(26)28-11-14-5-7-17(22)18(23)10-14/h3,5,7,10,12-13H,1,4,6,8-9,11H2,2H3/t13-/m1/s1
• InChIKey: YDWUBOHPYJSUCL-CYBMUJFWSA-N
• XLogP: 6.92
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole (CID 29055901) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole.

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

The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1csc2c1CC[C@@H](C)C2.

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

The InChIKey is YDWUBOHPYJSUCL-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21Cl2N3S2/c1-3-8-26-20(16-12-27-19-9-13(2)4-6-15(16)19)24-25-21(26)28-11-14-5-7-17(22)18(23)10-14/h3,5,7,10,12-13H,1,4,6,8-9,11H2,2H3/t13-/m1/s1.

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

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 450.46 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 29055901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).