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

C21H21ClFN3S2 — CID 27527165

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

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 27527165) has the molecular formula C21H21ClFN3S2 and a molecular weight of 434.01 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)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-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole
• PubChem CID: 27527165
• Molecular Formula: C21H21ClFN3S2
• Molecular Weight: 434.01 g/mol
• Exact Mass: 433.08
• IUPAC Name: 3-[(2-chloro-6-fluorophenyl)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(SCc2c(F)cccc2Cl)nnc1-c1csc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C21H21ClFN3S2/c1-3-9-26-20(15-11-27-19-10-13(2)7-8-14(15)19)24-25-21(26)28-12-16-17(22)5-4-6-18(16)23/h3-6,11,13H,1,7-10,12H2,2H3/t13-/m1/s1
• InChIKey: HHPYCBDJNVOXNL-CYBMUJFWSA-N
• XLogP: 6.40
• 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	434.01
LogP ≤ 5	6.40
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-[(2-chloro-6-fluorophenyl)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-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole (CID 27527165) is 3-[(2-chloro-6-fluorophenyl)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-[(2-chloro-6-fluorophenyl)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-[(2-chloro-6-fluorophenyl)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(SCc2c(F)cccc2Cl)nnc1-c1csc2c1CC[C@@H](C)C2.

What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)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 HHPYCBDJNVOXNL-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21ClFN3S2/c1-3-9-26-20(15-11-27-19-10-13(2)7-8-14(15)19)24-25-21(26)28-12-16-17(22)5-4-6-18(16)23/h3-6,11,13H,1,7-10,12H2,2H3/t13-/m1/s1.

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

3-[(2-chloro-6-fluorophenyl)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 434.01 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-6-fluorophenyl)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 27527165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).