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

C15H16Cl2N4S — CID 6860246

IUPAC3-cyclohexyl-4-[(E)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C15H16Cl2N4S/c16-12-8-4-7-11(13(12)17)9-18-21-14(19-20-15(21)22)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,20,22)/b18-9+
InChIKeySZFWPEKKTTXLRA-GIJQJNRQSA-N
MW355.29 g/mol
LogP5.18
Rot. Bonds3

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

3-cyclohexyl-4-[(E)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6860246) has the molecular formula C15H16Cl2N4S and a molecular weight of 355.29 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(E)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-[(E)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6860246
Molecular FormulaC15H16Cl2N4S
Molecular Weight355.29 g/mol
Exact Mass354.05
IUPAC Name3-cyclohexyl-4-[(E)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C15H16Cl2N4S/c16-12-8-4-7-11(13(12)17)9-18-21-14(19-20-15(21)22)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,20,22)/b18-9+
InChIKeySZFWPEKKTTXLRA-GIJQJNRQSA-N
XLogP5.18
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.29
LogP ≤ 55.18
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 3-cyclohexyl-4-[(E)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-[(E)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6860246) is 3-cyclohexyl-4-[(E)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-[(E)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-[(E)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccc(Cl)c1Cl.
What is the InChIKey of 3-cyclohexyl-4-[(E)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is SZFWPEKKTTXLRA-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H16Cl2N4S/c16-12-8-4-7-11(13(12)17)9-18-21-14(19-20-15(21)22)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,20,22)/b18-9+.
What are the key properties of 3-cyclohexyl-4-[(E)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-[(E)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 355.29 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[(E)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6860246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).