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

C16H20N4S2 — CID 5390439

IUPAC3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCSc1ccc(/C=N\n2c(C3CCCCC3)n[nH]c2=S)cc1
InChIInChI=1S/C16H20N4S2/c1-22-14-9-7-12(8-10-14)11-17-20-15(18-19-16(20)21)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,19,21)/b17-11-
InChIKeyXPAPDICCWRYZLL-BOPFTXTBSA-N
MW332.50 g/mol
LogP4.59
Rot. Bonds4

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

3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 5390439) has the molecular formula C16H20N4S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID5390439
Molecular FormulaC16H20N4S2
Molecular Weight332.50 g/mol
Exact Mass332.11
IUPAC Name3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCSc1ccc(/C=N\n2c(C3CCCCC3)n[nH]c2=S)cc1
InChIInChI=1S/C16H20N4S2/c1-22-14-9-7-12(8-10-14)11-17-20-15(18-19-16(20)21)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,19,21)/b17-11-
InChIKeyXPAPDICCWRYZLL-BOPFTXTBSA-N
XLogP4.59
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-4-[(E)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858327
4-[(Z)-(4-butoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 7454014
methyl 4-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 950148
3-cyclohexyl-4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422253
3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 668549
3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1416894
3-cyclohexyl-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858332
3-(4-methylphenyl)-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390379
3-cyclopropyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358177
3-cyclohexyl-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136689725
[4-[(Z)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate
CID 110519496
3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 5415935

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 5390439) is 3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CSc1ccc(/C=N\n2c(C3CCCCC3)n[nH]c2=S)cc1.
What is the InChIKey of 3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is XPAPDICCWRYZLL-BOPFTXTBSA-N. The full InChI is InChI=1S/C16H20N4S2/c1-22-14-9-7-12(8-10-14)11-17-20-15(18-19-16(20)21)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,19,21)/b17-11-.
What are the key properties of 3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 332.50 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5390439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).