3-cyclohexyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

C17H20N4S — CID 6886596

IUPAC3-cyclohexyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCCCC2)n1/N=C/C=C/c1ccccc1
InChIInChI=1S/C17H20N4S/c22-17-20-19-16(15-11-5-2-6-12-15)21(17)18-13-7-10-14-8-3-1-4-9-14/h1,3-4,7-10,13,15H,2,5-6,11-12H2,(H,20,22)/b10-7+,18-13+
InChIKeyVCVALGNZBFXITM-CVUDBVLYSA-N
MW312.44 g/mol
LogP4.54
Rot. Bonds4

About 3-cyclohexyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

3-cyclohexyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 6886596) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
PubChem CID6886596
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name3-cyclohexyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCCCC2)n1/N=C/C=C/c1ccccc1
InChIInChI=1S/C17H20N4S/c22-17-20-19-16(15-11-5-2-6-12-15)21(17)18-13-7-10-14-8-3-1-4-9-14/h1,3-4,7-10,13,15H,2,5-6,11-12H2,(H,20,22)/b10-7+,18-13+
InChIKeyVCVALGNZBFXITM-CVUDBVLYSA-N
XLogP4.54
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.54
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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Related Compounds

4-amino-5-benzyl-4H-1,2,4-triazole-3-thiol
CID 767235
5-cyclohexyl-4-({(E)-[4-(methylsulfanyl)phenyl]methylidene}amino)-4H-1,2,4-triazole-3-thiol
CID 6858328
4-[(4-Isopropyl-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858724
4-amino-5-(2-phenylpropyl)-4H-1,2,4-triazole-3-thiol
CID 3772598
3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858336
4-[(4-Methyl-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858465
5-Cyclohexyl-4-((4-methylbenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6859104
4-{[(E)-(4-chlorophenyl)methylidene]amino}-5-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 6859106
4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 6859330
4-{[(E)-(3-bromophenyl)methylidene]amino}-5-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 6860263
3-cyclohexyl-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860820
5-methyl-4-[(2-methyl-3-phenyl-2-propen-1-ylidene)amino]-4H-1,2,4-triazole-3-thiol
CID 6863578

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CID 6886596) is 3-cyclohexyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CCCCC2)n1/N=C/C=C/c1ccccc1.
What is the InChIKey of 3-cyclohexyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is VCVALGNZBFXITM-CVUDBVLYSA-N. The full InChI is InChI=1S/C17H20N4S/c22-17-20-19-16(15-11-5-2-6-12-15)21(17)18-13-7-10-14-8-3-1-4-9-14/h1,3-4,7-10,13,15H,2,5-6,11-12H2,(H,20,22)/b10-7+,18-13+.
What are the key properties of 3-cyclohexyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 312.44 g/mol, XLogP of 4.54, 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)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6886596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).