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

C16H10FN5O4S — CID 8826694

IUPAC3-(4-fluorophenyl)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc2c(cc1/C=N\n1c(-c3ccc(F)cc3)n[nH]c1=S)OCO2
InChIInChI=1S/C16H10FN5O4S/c17-11-3-1-9(2-4-11)15-19-20-16(27)21(15)18-7-10-5-13-14(26-8-25-13)6-12(10)22(23)24/h1-7H,8H2,(H,20,27)/b18-7-
InChIKeyDQDCOBFHOLDHJJ-WSVATBPTSA-N
MW387.35 g/mol
LogP3.27
Rot. Bonds4

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

3-(4-fluorophenyl)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 8826694) has the molecular formula C16H10FN5O4S and a molecular weight of 387.35 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID8826694
Molecular FormulaC16H10FN5O4S
Molecular Weight387.35 g/mol
Exact Mass387.04
IUPAC Name3-(4-fluorophenyl)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc2c(cc1/C=N\n1c(-c3ccc(F)cc3)n[nH]c1=S)OCO2
InChIInChI=1S/C16H10FN5O4S/c17-11-3-1-9(2-4-11)15-19-20-16(27)21(15)18-7-10-5-13-14(26-8-25-13)6-12(10)22(23)24/h1-7H,8H2,(H,20,27)/b18-7-
InChIKeyDQDCOBFHOLDHJJ-WSVATBPTSA-N
XLogP3.27
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

3-(4-ethoxyphenyl)-4-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6905994
4-[({6-nitro-1,3-benzodioxol-5-yl}methylene)amino]-3-phenyl-5-sulfanyl-4H-1,2,4-triazole
CID 9558646
4-[({6-nitro-1,3-benzodioxol-5-yl}methylene)amino]-3-(4-methylphenyl)-5-sulfanyl-4H-1,2,4-triazole
CID 9564716
6-Nitro-1,3-benzodioxole-5-carbaldehyde thiosemicarbazone
CID 5337803
4-Fluoro-N-(4,5-(methylenedioxy)-2-nitrobenzylidene)aniline
CID 778932
4-[4-(difluoromethoxy)phenyl]-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
CID 2377355
4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
CID 2389328
4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
CID 2436332
4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 2436368
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
CID 6903192
(E)-4-(4-fluorophenyl)-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
CID 6903769
(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
CID 6905517

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-fluorophenyl)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 8826694) is 3-(4-fluorophenyl)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-fluorophenyl)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cc2c(cc1/C=N\n1c(-c3ccc(F)cc3)n[nH]c1=S)OCO2.
What is the InChIKey of 3-(4-fluorophenyl)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is DQDCOBFHOLDHJJ-WSVATBPTSA-N. The full InChI is InChI=1S/C16H10FN5O4S/c17-11-3-1-9(2-4-11)15-19-20-16(27)21(15)18-7-10-5-13-14(26-8-25-13)6-12(10)22(23)24/h1-7H,8H2,(H,20,27)/b18-7-.
What are the key properties of 3-(4-fluorophenyl)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-fluorophenyl)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 387.35 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8826694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).