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

C13H9N5O2S2 — CID 2767913

IUPAC4-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cccc(C=Nn2c(-c3cccs3)n[nH]c2=S)c1
InChIInChI=1S/C13H9N5O2S2/c19-18(20)10-4-1-3-9(7-10)8-14-17-12(15-16-13(17)21)11-5-2-6-22-11/h1-8H,(H,16,21)
InChIKeyTZATXLFKOOWMKD-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.46
Rot. Bonds4

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

4-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 2767913) has the molecular formula C13H9N5O2S2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID2767913
Molecular FormulaC13H9N5O2S2
Molecular Weight331.38 g/mol
Exact Mass331.02
IUPAC Name4-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cccc(C=Nn2c(-c3cccs3)n[nH]c2=S)c1
InChIInChI=1S/C13H9N5O2S2/c19-18(20)10-4-1-3-9(7-10)8-14-17-12(15-16-13(17)21)11-5-2-6-22-11/h1-8H,(H,16,21)
InChIKeyTZATXLFKOOWMKD-UHFFFAOYSA-N
XLogP3.46
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6893679
3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6887103
4-[(E)-(3-nitrophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858871
3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860827
3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 42644454
4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 110520534
4-[(2,6-dichlorophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 3818318
4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 110520583
4-[(4-nitrophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 929846
4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 35653486
4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 136873998
4-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 110520588

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 2767913) is 4-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cccc(C=Nn2c(-c3cccs3)n[nH]c2=S)c1.
What is the InChIKey of 4-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is TZATXLFKOOWMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O2S2/c19-18(20)10-4-1-3-9(7-10)8-14-17-12(15-16-13(17)21)11-5-2-6-22-11/h1-8H,(H,16,21).
What are the key properties of 4-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 331.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2767913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).