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

C18H22N4S — CID 5415935

IUPAC3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCC(/C=N\n1c(C2CCCCC2)n[nH]c1=S)=C\c1ccccc1
InChIInChI=1S/C18H22N4S/c1-14(12-15-8-4-2-5-9-15)13-19-22-17(20-21-18(22)23)16-10-6-3-7-11-16/h2,4-5,8-9,12-13,16H,3,6-7,10-11H2,1H3,(H,21,23)/b14-12+,19-13-
InChIKeyDYJLDAJLALHJNM-VAWAYFNOSA-N
MW326.47 g/mol
LogP4.93
Rot. Bonds4

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

3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 5415935) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
PubChem CID5415935
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCC(/C=N\n1c(C2CCCCC2)n[nH]c1=S)=C\c1ccccc1
InChIInChI=1S/C18H22N4S/c1-14(12-15-8-4-2-5-9-15)13-19-22-17(20-21-18(22)23)16-10-6-3-7-11-16/h2,4-5,8-9,12-13,16H,3,6-7,10-11H2,1H3,(H,21,23)/b14-12+,19-13-
InChIKeyDYJLDAJLALHJNM-VAWAYFNOSA-N
XLogP4.93
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.93
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

3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1416894
2-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 951329
4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6890052
3-cyclohexyl-4-[(E)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858327
4-[[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110338043
3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390439
3-cyclohexyl-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858332
3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 668549
methyl 4-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 950148
4-[(Z)-(4-butoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 7454014
3-cyclohexyl-4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422253
4-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-1,2,4-triazole-5-thione
CID 2792079

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CID 5415935) is 3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is CC(/C=N\n1c(C2CCCCC2)n[nH]c1=S)=C\c1ccccc1.
What is the InChIKey of 3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is DYJLDAJLALHJNM-VAWAYFNOSA-N. The full InChI is InChI=1S/C18H22N4S/c1-14(12-15-8-4-2-5-9-15)13-19-22-17(20-21-18(22)23)16-10-6-3-7-11-16/h2,4-5,8-9,12-13,16H,3,6-7,10-11H2,1H3,(H,21,23)/b14-12+,19-13-.
What are the key properties of 3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 326.47 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5415935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).