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

C10H8Cl2N4S — CID 71952329

IUPAC4-[(2,4-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1N=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H8Cl2N4S/c1-6-14-15-10(17)16(6)13-5-7-2-3-8(11)4-9(7)12/h2-5H,1H3,(H,15,17)
InChIKeyIJIUGXMEYGGTJC-UHFFFAOYSA-N
MW287.18 g/mol
LogP3.44
Rot. Bonds2

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

4-[(2,4-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 71952329) has the molecular formula C10H8Cl2N4S and a molecular weight of 287.18 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID71952329
Molecular FormulaC10H8Cl2N4S
Molecular Weight287.18 g/mol
Exact Mass285.98
IUPAC Name4-[(2,4-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1N=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H8Cl2N4S/c1-6-14-15-10(17)16(6)13-5-7-2-3-8(11)4-9(7)12/h2-5H,1H3,(H,15,17)
InChIKeyIJIUGXMEYGGTJC-UHFFFAOYSA-N
XLogP3.44
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2,4-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 71952329) is 4-[(2,4-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1N=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IJIUGXMEYGGTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N4S/c1-6-14-15-10(17)16(6)13-5-7-2-3-8(11)4-9(7)12/h2-5H,1H3,(H,15,17).
What are the key properties of 4-[(2,4-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(2,4-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 287.18 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 71952329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).