2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C17H20N4S2 — CID 42899949

About 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 42899949) has the molecular formula C17H20N4S2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
• PubChem CID: 42899949
• Molecular Formula: C17H20N4S2
• Molecular Weight: 344.51 g/mol
• Exact Mass: 344.11
• IUPAC Name: 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
• SMILES: C=CCn1c(SCC#N)nnc1-c1cc2c(s1)CCC(CC)C2
• InChI: InChI=1S/C17H20N4S2/c1-3-8-21-16(19-20-17(21)22-9-7-18)15-11-13-10-12(4-2)5-6-14(13)23-15/h3,11-12H,1,4-6,8-10H2,2H3
• InChIKey: UTQOKFYHBAYPHX-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 54.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.51
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?

The IUPAC name of 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 42899949) is 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

What is the SMILES notation for 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?

The canonical SMILES for 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is C=CCn1c(SCC#N)nnc1-c1cc2c(s1)CCC(CC)C2.

What is the InChIKey of 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?

The InChIKey is UTQOKFYHBAYPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S2/c1-3-8-21-16(19-20-17(21)22-9-7-18)15-11-13-10-12(4-2)5-6-14(13)23-15/h3,11-12H,1,4-6,8-10H2,2H3.

What are the key properties of 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?

2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 344.51 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 42899949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).