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

C17H22N4S — CID 6858875

IUPAC3-cyclohexyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1
InChIInChI=1S/C17H22N4S/c1-2-13-8-10-14(11-9-13)12-18-21-16(19-20-17(21)22)15-6-4-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,20,22)/b18-12+
InChIKeyRRCXQACXKILERL-LDADJPATSA-N
MW314.46 g/mol
LogP4.43
Rot. Bonds4

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

3-cyclohexyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6858875) has the molecular formula C17H22N4S and a molecular weight of 314.46 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6858875
Molecular FormulaC17H22N4S
Molecular Weight314.46 g/mol
Exact Mass314.16
IUPAC Name3-cyclohexyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1
InChIInChI=1S/C17H22N4S/c1-2-13-8-10-14(11-9-13)12-18-21-16(19-20-17(21)22)15-6-4-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,20,22)/b18-12+
InChIKeyRRCXQACXKILERL-LDADJPATSA-N
XLogP4.43
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 54.43
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-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6858875) is 3-cyclohexyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1.
What is the InChIKey of 3-cyclohexyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is RRCXQACXKILERL-LDADJPATSA-N. The full InChI is InChI=1S/C17H22N4S/c1-2-13-8-10-14(11-9-13)12-18-21-16(19-20-17(21)22)15-6-4-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,20,22)/b18-12+.
What are the key properties of 3-cyclohexyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 314.46 g/mol, XLogP of 4.43, 4 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-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).