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

C13H10ClN7O2S — CID 6868665

IUPAC4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C/c2cc([N+](=O)[O-])ccc2Cl)n[nH]1
InChIInChI=1S/C13H10ClN7O2S/c1-7-4-11(17-16-7)12-18-19-13(24)20(12)15-6-8-5-9(21(22)23)2-3-10(8)14/h2-6H,1H3,(H,16,17)(H,19,24)/b15-6+
InChIKeyAOQJSHAJGFWZGF-GIDUJCDVSA-N
MW363.79 g/mol
LogP3.08
Rot. Bonds4

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

4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6868665) has the molecular formula C13H10ClN7O2S and a molecular weight of 363.79 g/mol. Its IUPAC name is 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6868665
Molecular FormulaC13H10ClN7O2S
Molecular Weight363.79 g/mol
Exact Mass363.03
IUPAC Name4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C/c2cc([N+](=O)[O-])ccc2Cl)n[nH]1
InChIInChI=1S/C13H10ClN7O2S/c1-7-4-11(17-16-7)12-18-19-13(24)20(12)15-6-8-5-9(21(22)23)2-3-10(8)14/h2-6H,1H3,(H,16,17)(H,19,24)/b15-6+
InChIKeyAOQJSHAJGFWZGF-GIDUJCDVSA-N
XLogP3.08
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.79
LogP ≤ 53.08
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 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 6868665) is 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2/N=C/c2cc([N+](=O)[O-])ccc2Cl)n[nH]1.
What is the InChIKey of 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AOQJSHAJGFWZGF-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H10ClN7O2S/c1-7-4-11(17-16-7)12-18-19-13(24)20(12)15-6-8-5-9(21(22)23)2-3-10(8)14/h2-6H,1H3,(H,16,17)(H,19,24)/b15-6+.
What are the key properties of 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 363.79 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6868665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).