4-[2-(1,1-difluoroethyl)-4-(3-phenylpropyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one

C26H21F5N4O3S — CID 142249443

IUPAC4-[2-(1,1-difluoroethyl)-4-(3-phenylpropyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCC(F)(F)c1cc(CCCc2ccccc2)ccc1-n1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C26H21F5N4O3S/c1-25(27,28)19-14-17(9-5-8-16-6-3-2-4-7-16)10-12-20(19)34-23(36)32-33-24(34)39-22-13-11-18(26(29,30)31)15-21(22)35(37)38/h2-4,6-7,10-15H,5,8-9H2,1H3,(H,32,36)
InChIKeyJDSOWEYAFWSQGH-UHFFFAOYSA-N
MW564.54 g/mol
LogP6.93
Rot. Bonds9

About 4-[2-(1,1-difluoroethyl)-4-(3-phenylpropyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one

4-[2-(1,1-difluoroethyl)-4-(3-phenylpropyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 142249443) has the molecular formula C26H21F5N4O3S and a molecular weight of 564.54 g/mol. Its IUPAC name is 4-[2-(1,1-difluoroethyl)-4-(3-phenylpropyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-(1,1-difluoroethyl)-4-(3-phenylpropyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID142249443
Molecular FormulaC26H21F5N4O3S
Molecular Weight564.54 g/mol
Exact Mass564.13
IUPAC Name4-[2-(1,1-difluoroethyl)-4-(3-phenylpropyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCC(F)(F)c1cc(CCCc2ccccc2)ccc1-n1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C26H21F5N4O3S/c1-25(27,28)19-14-17(9-5-8-16-6-3-2-4-7-16)10-12-20(19)34-23(36)32-33-24(34)39-22-13-11-18(26(29,30)31)15-21(22)35(37)38/h2-4,6-7,10-15H,5,8-9H2,1H3,(H,32,36)
InChIKeyJDSOWEYAFWSQGH-UHFFFAOYSA-N
XLogP6.93
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.54
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-difluoroethyl)-4-(3-phenylpropyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-(1,1-difluoroethyl)-4-(3-phenylpropyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 142249443) is 4-[2-(1,1-difluoroethyl)-4-(3-phenylpropyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-(1,1-difluoroethyl)-4-(3-phenylpropyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-(1,1-difluoroethyl)-4-(3-phenylpropyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is CC(F)(F)c1cc(CCCc2ccccc2)ccc1-n1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]c1=O.
What is the InChIKey of 4-[2-(1,1-difluoroethyl)-4-(3-phenylpropyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is JDSOWEYAFWSQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5N4O3S/c1-25(27,28)19-14-17(9-5-8-16-6-3-2-4-7-16)10-12-20(19)34-23(36)32-33-24(34)39-22-13-11-18(26(29,30)31)15-21(22)35(37)38/h2-4,6-7,10-15H,5,8-9H2,1H3,(H,32,36).
What are the key properties of 4-[2-(1,1-difluoroethyl)-4-(3-phenylpropyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-[2-(1,1-difluoroethyl)-4-(3-phenylpropyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 564.54 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-difluoroethyl)-4-(3-phenylpropyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142249443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).