4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole

C21H9F9N4O2S2 — CID 2797675

About 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole

4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 2797675) has the molecular formula C21H9F9N4O2S2 and a molecular weight of 584.45 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

• Compound Name: 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole
• PubChem CID: 2797675
• Molecular Formula: C21H9F9N4O2S2
• Molecular Weight: 584.45 g/mol
• Exact Mass: 584.00
• IUPAC Name: 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole
• SMILES: O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1nnc(-c2cccs2)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H9F9N4O2S2/c22-19(23,24)10-3-4-15(14(9-10)34(35)36)38-18-32-31-17(16-2-1-5-37-16)33(18)13-7-11(20(25,26)27)6-12(8-13)21(28,29)30/h1-9H
• InChIKey: VKPHYOHXDRUAHS-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 73.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.45
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole?

The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole (CID 2797675) is 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole.

What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole?

The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1nnc(-c2cccs2)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole?

The InChIKey is VKPHYOHXDRUAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9F9N4O2S2/c22-19(23,24)10-3-4-15(14(9-10)34(35)36)38-18-32-31-17(16-2-1-5-37-16)33(18)13-7-11(20(25,26)27)6-12(8-13)21(28,29)30/h1-9H.

What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole?

4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 584.45 g/mol, XLogP of 8.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 2797675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).