3-nitro-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]benzamide

C18H17N5O4S2 — CID 3304642

About 3-nitro-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]benzamide

3-nitro-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]benzamide (PubChem CID 3304642) has the molecular formula C18H17N5O4S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-nitro-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]benzamide.

Molecular Properties

• Compound Name: 3-nitro-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]benzamide
• PubChem CID: 3304642
• Molecular Formula: C18H17N5O4S2
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.07
• IUPAC Name: 3-nitro-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]benzamide
• SMILES: NC(=O)c1ccc(Sc2nnc(-c3cccs3)n2CC2CCCO2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C18H17N5O4S2/c19-16(24)11-5-6-14(13(9-11)23(25)26)29-18-21-20-17(15-4-2-8-28-15)22(18)10-12-3-1-7-27-12/h2,4-6,8-9,12H,1,3,7,10H2,(H2,19,24)
• InChIKey: PDZHTLVMZXEBHV-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 126.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]benzamide?

The IUPAC name of 3-nitro-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]benzamide (CID 3304642) is 3-nitro-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]benzamide.

What is the SMILES notation for 3-nitro-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]benzamide?

The canonical SMILES for 3-nitro-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]benzamide is NC(=O)c1ccc(Sc2nnc(-c3cccs3)n2CC2CCCO2)c([N+](=O)[O-])c1.

What is the InChIKey of 3-nitro-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]benzamide?

The InChIKey is PDZHTLVMZXEBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S2/c19-16(24)11-5-6-14(13(9-11)23(25)26)29-18-21-20-17(15-4-2-8-28-15)22(18)10-12-3-1-7-27-12/h2,4-6,8-9,12H,1,3,7,10H2,(H2,19,24).

What are the key properties of 3-nitro-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]benzamide?

3-nitro-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]benzamide has a molecular weight of 431.50 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]benzamide is sourced from PubChem (CID 3304642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).