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

C16H20N4S — CID 6859104

IUPAC3-cyclohexyl-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1
InChIInChI=1S/C16H20N4S/c1-12-7-9-13(10-8-12)11-17-20-15(18-19-16(20)21)14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,19,21)/b17-11+
InChIKeyIRDCPVRMRJMJII-GZTJUZNOSA-N
MW300.43 g/mol
LogP4.18
Rot. Bonds3

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

3-cyclohexyl-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6859104) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6859104
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name3-cyclohexyl-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1
InChIInChI=1S/C16H20N4S/c1-12-7-9-13(10-8-12)11-17-20-15(18-19-16(20)21)14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,19,21)/b17-11+
InChIKeyIRDCPVRMRJMJII-GZTJUZNOSA-N
XLogP4.18
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.18
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)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6859104) is 3-cyclohexyl-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1.
What is the InChIKey of 3-cyclohexyl-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is IRDCPVRMRJMJII-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H20N4S/c1-12-7-9-13(10-8-12)11-17-20-15(18-19-16(20)21)14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,19,21)/b17-11+.
What are the key properties of 3-cyclohexyl-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 300.43 g/mol, XLogP of 4.18, 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)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).