3-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C16H14F2N6O3S — CID 19643286

About 3-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19643286) has the molecular formula C16H14F2N6O3S and a molecular weight of 408.39 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
• PubChem CID: 19643286
• Molecular Formula: C16H14F2N6O3S
• Molecular Weight: 408.39 g/mol
• Exact Mass: 408.08
• IUPAC Name: 3-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
• SMILES: C=CCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C16H14F2N6O3S/c1-2-7-23-14(11-3-5-13(6-4-11)27-15(17)18)20-21-16(23)28-10-22-9-12(8-19-22)24(25)26/h2-6,8-9,15H,1,7,10H2
• InChIKey: NSCSQQKRHUETQK-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 100.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.39
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 19643286) is 3-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1-c1ccc(OC(F)F)cc1.

What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

The InChIKey is NSCSQQKRHUETQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N6O3S/c1-2-7-23-14(11-3-5-13(6-4-11)27-15(17)18)20-21-16(23)28-10-22-9-12(8-19-22)24(25)26/h2-6,8-9,15H,1,7,10H2.

What are the key properties of 3-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

3-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 408.39 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19643286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).