3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C16H13N5O2S — CID 74636105

IUPAC3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(C=Nn2c(Cc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H13N5O2S/c22-21(23)14-8-6-13(7-9-14)11-17-20-15(18-19-16(20)24)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,19,24)
InChIKeyFHIIJGRHSCNCQJ-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.32
Rot. Bonds5

About 3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 74636105) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID74636105
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(C=Nn2c(Cc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H13N5O2S/c22-21(23)14-8-6-13(7-9-14)11-17-20-15(18-19-16(20)24)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,19,24)
InChIKeyFHIIJGRHSCNCQJ-UHFFFAOYSA-N
XLogP3.32
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
CID 23775460
4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1322731
3-benzyl-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 155387842
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
CID 110522259
3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 162648351
4-[(4-nitrophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 929846
[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate
CID 110520206
3-(2-fluorophenyl)-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 932928
4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 1274952
4-[(Z)-(4-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519696
3-benzyl-4-[(Z)-(3-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520264
3-benzyl-4-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873941

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 74636105) is 3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(C=Nn2c(Cc3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is FHIIJGRHSCNCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c22-21(23)14-8-6-13(7-9-14)11-17-20-15(18-19-16(20)24)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,19,24).
What are the key properties of 3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 339.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 74636105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).