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

C15H10ClN5O2S — CID 6885859

IUPAC4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C15H10ClN5O2S/c16-13-7-6-12(21(22)23)8-11(13)9-17-20-14(18-19-15(20)24)10-4-2-1-3-5-10/h1-9H,(H,19,24)/b17-9+
InChIKeyYWGVZRGVOKBRJO-RQZCQDPDSA-N
MW359.80 g/mol
LogP4.05
Rot. Bonds4

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

4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 6885859) has the molecular formula C15H10ClN5O2S and a molecular weight of 359.80 g/mol. Its IUPAC name is 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID6885859
Molecular FormulaC15H10ClN5O2S
Molecular Weight359.80 g/mol
Exact Mass359.02
IUPAC Name4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C15H10ClN5O2S/c16-13-7-6-12(21(22)23)8-11(13)9-17-20-14(18-19-15(20)24)10-4-2-1-3-5-10/h1-9H,(H,19,24)/b17-9+
InChIKeyYWGVZRGVOKBRJO-RQZCQDPDSA-N
XLogP4.05
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.80
LogP ≤ 54.05
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'}

Analyze 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 6885859) is 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1.
What is the InChIKey of 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YWGVZRGVOKBRJO-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H10ClN5O2S/c16-13-7-6-12(21(22)23)8-11(13)9-17-20-14(18-19-15(20)24)10-4-2-1-3-5-10/h1-9H,(H,19,24)/b17-9+.
What are the key properties of 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 359.80 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6885859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).