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

C15H9Cl2N5O2S — CID 6860827

IUPAC3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cccc(/C=N/n2c(-c3ccc(Cl)cc3Cl)n[nH]c2=S)c1
InChIInChI=1S/C15H9Cl2N5O2S/c16-10-4-5-12(13(17)7-10)14-19-20-15(25)21(14)18-8-9-2-1-3-11(6-9)22(23)24/h1-8H,(H,20,25)/b18-8+
InChIKeyDSGFJXHFTVQCQA-QGMBQPNBSA-N
MW394.24 g/mol
LogP4.70
Rot. Bonds4

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

3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6860827) has the molecular formula C15H9Cl2N5O2S and a molecular weight of 394.24 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6860827
Molecular FormulaC15H9Cl2N5O2S
Molecular Weight394.24 g/mol
Exact Mass392.99
IUPAC Name3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cccc(/C=N/n2c(-c3ccc(Cl)cc3Cl)n[nH]c2=S)c1
InChIInChI=1S/C15H9Cl2N5O2S/c16-10-4-5-12(13(17)7-10)14-19-20-15(25)21(14)18-8-9-2-1-3-11(6-9)22(23)24/h1-8H,(H,20,25)/b18-8+
InChIKeyDSGFJXHFTVQCQA-QGMBQPNBSA-N
XLogP4.70
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 54.70
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

4-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 2767913
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-[4-(benzenesulfonyl)phenyl]-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 42644454
3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1384332
N-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide
CID 9174645
3-(2-fluorophenyl)-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 932928
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6885859
3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1424163
4-[(4-nitrophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 929846
3-(2,4-dichlorophenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 2145375

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6860827) is 3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cccc(/C=N/n2c(-c3ccc(Cl)cc3Cl)n[nH]c2=S)c1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is DSGFJXHFTVQCQA-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H9Cl2N5O2S/c16-10-4-5-12(13(17)7-10)14-19-20-15(25)21(14)18-8-9-2-1-3-11(6-9)22(23)24/h1-8H,(H,20,25)/b18-8+.
What are the key properties of 3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 394.24 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6860827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).