5-cyclopropyl-4-ethyl-2-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione

C21H24N4S2 — CID 18096421

About 5-cyclopropyl-4-ethyl-2-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione

5-cyclopropyl-4-ethyl-2-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 18096421) has the molecular formula C21H24N4S2 and a molecular weight of 396.59 g/mol. Its IUPAC name is 5-cyclopropyl-4-ethyl-2-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-cyclopropyl-4-ethyl-2-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione
• PubChem CID: 18096421
• Molecular Formula: C21H24N4S2
• Molecular Weight: 396.59 g/mol
• Exact Mass: 396.14
• IUPAC Name: 5-cyclopropyl-4-ethyl-2-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione
• SMILES: CCn1c(C2CC2)nn(CN2CCc3sccc3C2c2ccccc2)c1=S
• InChI: InChI=1S/C21H24N4S2/c1-2-24-20(16-8-9-16)22-25(21(24)26)14-23-12-10-18-17(11-13-27-18)19(23)15-6-4-3-5-7-15/h3-7,11,13,16,19H,2,8-10,12,14H2,1H3
• InChIKey: HTHCWUHZYRDBEI-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 25.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.59
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-ethyl-2-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione?

The IUPAC name of 5-cyclopropyl-4-ethyl-2-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione (CID 18096421) is 5-cyclopropyl-4-ethyl-2-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione.

What is the SMILES notation for 5-cyclopropyl-4-ethyl-2-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione?

The canonical SMILES for 5-cyclopropyl-4-ethyl-2-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione is CCn1c(C2CC2)nn(CN2CCc3sccc3C2c2ccccc2)c1=S.

What is the InChIKey of 5-cyclopropyl-4-ethyl-2-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione?

The InChIKey is HTHCWUHZYRDBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S2/c1-2-24-20(16-8-9-16)22-25(21(24)26)14-23-12-10-18-17(11-13-27-18)19(23)15-6-4-3-5-7-15/h3-7,11,13,16,19H,2,8-10,12,14H2,1H3.

What are the key properties of 5-cyclopropyl-4-ethyl-2-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione?

5-cyclopropyl-4-ethyl-2-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 396.59 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-4-ethyl-2-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 18096421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).