3-[4-(difluoromethoxy)phenyl]-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C17H11F2N5O5S — CID 4022412

IUPAC3-[4-(difluoromethoxy)phenyl]-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc2c(cc1C=Nn1c(-c3ccc(OC(F)F)cc3)n[nH]c1=S)OCO2
InChIInChI=1S/C17H11F2N5O5S/c18-16(19)29-11-3-1-9(2-4-11)15-21-22-17(30)23(15)20-7-10-5-13-14(28-8-27-13)6-12(10)24(25)26/h1-7,16H,8H2,(H,22,30)
InChIKeyFJYKZJMIVSUCPQ-UHFFFAOYSA-N
MW435.37 g/mol
LogP3.73
Rot. Bonds6

About 3-[4-(difluoromethoxy)phenyl]-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-[4-(difluoromethoxy)phenyl]-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4022412) has the molecular formula C17H11F2N5O5S and a molecular weight of 435.37 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID4022412
Molecular FormulaC17H11F2N5O5S
Molecular Weight435.37 g/mol
Exact Mass435.04
IUPAC Name3-[4-(difluoromethoxy)phenyl]-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc2c(cc1C=Nn1c(-c3ccc(OC(F)F)cc3)n[nH]c1=S)OCO2
InChIInChI=1S/C17H11F2N5O5S/c18-16(19)29-11-3-1-9(2-4-11)15-21-22-17(30)23(15)20-7-10-5-13-14(28-8-27-13)6-12(10)24(25)26/h1-7,16H,8H2,(H,22,30)
InChIKeyFJYKZJMIVSUCPQ-UHFFFAOYSA-N
XLogP3.73
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 4022412) is 3-[4-(difluoromethoxy)phenyl]-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cc2c(cc1C=Nn1c(-c3ccc(OC(F)F)cc3)n[nH]c1=S)OCO2.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is FJYKZJMIVSUCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N5O5S/c18-16(19)29-11-3-1-9(2-4-11)15-21-22-17(30)23(15)20-7-10-5-13-14(28-8-27-13)6-12(10)24(25)26/h1-7,16H,8H2,(H,22,30).
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[4-(difluoromethoxy)phenyl]-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 435.37 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4022412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).