4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one;(3Z,5Z)-2-methylhepta-1,3,5-triene

C26H25F5N4O3S — CID 142249472

About 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one;(3Z,5Z)-2-methylhepta-1,3,5-triene

4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one;(3Z,5Z)-2-methylhepta-1,3,5-triene (PubChem CID 142249472) has the molecular formula C26H25F5N4O3S and a molecular weight of 568.57 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one;(3Z,5Z)-2-methylhepta-1,3,5-triene.

Molecular Properties

• Compound Name: 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one;(3Z,5Z)-2-methylhepta-1,3,5-triene
• PubChem CID: 142249472
• Molecular Formula: C26H25F5N4O3S
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.16
• IUPAC Name: 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one;(3Z,5Z)-2-methylhepta-1,3,5-triene
• SMILES: C=C(C)/C=C\C=C/C.CCc1ccc(-n2c(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n[nH]c2=O)c(C(F)F)c1
• InChI: InChI=1S/C18H13F5N4O3S.C8H12/c1-2-9-3-5-12(11(7-9)15(19)20)26-16(28)24-25-17(26)31-14-6-4-10(18(21,22)23)8-13(14)27(29)30;1-4-5-6-7-8(2)3/h3-8,15H,2H2,1H3,(H,24,28);4-7H,2H2,1,3H3/b;5-4-,7-6-
• InChIKey: LZIXTMJVCCHVDS-ZBRBURFXSA-N
• XLogP: 7.83
• TPSA: 93.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one;(3Z,5Z)-2-methylhepta-1,3,5-triene?

The IUPAC name of 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one;(3Z,5Z)-2-methylhepta-1,3,5-triene (CID 142249472) is 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one;(3Z,5Z)-2-methylhepta-1,3,5-triene.

What is the SMILES notation for 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one;(3Z,5Z)-2-methylhepta-1,3,5-triene?

The canonical SMILES for 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one;(3Z,5Z)-2-methylhepta-1,3,5-triene is C=C(C)/C=C\C=C/C.CCc1ccc(-n2c(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n[nH]c2=O)c(C(F)F)c1.

What is the InChIKey of 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one;(3Z,5Z)-2-methylhepta-1,3,5-triene?

The InChIKey is LZIXTMJVCCHVDS-ZBRBURFXSA-N. The full InChI is InChI=1S/C18H13F5N4O3S.C8H12/c1-2-9-3-5-12(11(7-9)15(19)20)26-16(28)24-25-17(26)31-14-6-4-10(18(21,22)23)8-13(14)27(29)30;1-4-5-6-7-8(2)3/h3-8,15H,2H2,1H3,(H,24,28);4-7H,2H2,1,3H3/b;5-4-,7-6-.

What are the key properties of 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one;(3Z,5Z)-2-methylhepta-1,3,5-triene?

4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one;(3Z,5Z)-2-methylhepta-1,3,5-triene has a molecular weight of 568.57 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one;(3Z,5Z)-2-methylhepta-1,3,5-triene is sourced from PubChem (CID 142249472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).