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

C13H11N7O2S — CID 6890859

IUPAC3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C/c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C13H11N7O2S/c1-8-5-11(16-15-8)12-17-18-13(23)19(12)14-7-9-3-2-4-10(6-9)20(21)22/h2-7H,1H3,(H,15,16)(H,18,23)/b14-7+
InChIKeyACOMVPZJUCMYRR-VGOFMYFVSA-N
MW329.35 g/mol
LogP2.43
Rot. Bonds4

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

3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6890859) has the molecular formula C13H11N7O2S and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6890859
Molecular FormulaC13H11N7O2S
Molecular Weight329.35 g/mol
Exact Mass329.07
IUPAC Name3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C/c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C13H11N7O2S/c1-8-5-11(16-15-8)12-17-18-13(23)19(12)14-7-9-3-2-4-10(6-9)20(21)22/h2-7H,1H3,(H,15,16)(H,18,23)/b14-7+
InChIKeyACOMVPZJUCMYRR-VGOFMYFVSA-N
XLogP2.43
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6890859) is 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2/N=C/c2cccc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ACOMVPZJUCMYRR-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H11N7O2S/c1-8-5-11(16-15-8)12-17-18-13(23)19(12)14-7-9-3-2-4-10(6-9)20(21)22/h2-7H,1H3,(H,15,16)(H,18,23)/b14-7+.
What are the key properties of 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 329.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6890859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).