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

C10H9N5O2S — CID 6871324

IUPAC3-methyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9N5O2S/c1-7-12-13-10(18)14(7)11-6-8-2-4-9(5-3-8)15(16)17/h2-6H,1H3,(H,13,18)/b11-6+
InChIKeyJBTGQVJWHLONPW-IZZDOVSWSA-N
MW263.28 g/mol
LogP2.04
Rot. Bonds3

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

3-methyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6871324) has the molecular formula C10H9N5O2S and a molecular weight of 263.28 g/mol. Its IUPAC name is 3-methyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6871324
Molecular FormulaC10H9N5O2S
Molecular Weight263.28 g/mol
Exact Mass263.05
IUPAC Name3-methyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9N5O2S/c1-7-12-13-10(18)14(7)11-6-8-2-4-9(5-3-8)15(16)17/h2-6H,1H3,(H,13,18)/b11-6+
InChIKeyJBTGQVJWHLONPW-IZZDOVSWSA-N
XLogP2.04
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.04
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 3-methyl-4-[(E)-(4-nitrophenyl)methylideneamino]-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 3-methyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6871324) is 3-methyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JBTGQVJWHLONPW-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H9N5O2S/c1-7-12-13-10(18)14(7)11-6-8-2-4-9(5-3-8)15(16)17/h2-6H,1H3,(H,13,18)/b11-6+.
What are the key properties of 3-methyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 263.28 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6871324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).