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

C17H22N4OS — CID 6859304

IUPAC3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1
InChIInChI=1S/C17H22N4OS/c1-2-22-15-10-8-13(9-11-15)12-18-21-16(19-20-17(21)23)14-6-4-3-5-7-14/h8-12,14H,2-7H2,1H3,(H,20,23)/b18-12+
InChIKeyYHYDTWDUSXRFQC-LDADJPATSA-N
MW330.46 g/mol
LogP4.27
Rot. Bonds5

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

3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6859304) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6859304
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1
InChIInChI=1S/C17H22N4OS/c1-2-22-15-10-8-13(9-11-15)12-18-21-16(19-20-17(21)23)14-6-4-3-5-7-14/h8-12,14H,2-7H2,1H3,(H,20,23)/b18-12+
InChIKeyYHYDTWDUSXRFQC-LDADJPATSA-N
XLogP4.27
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 54.27
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

4-Ethoxybenzaldehyde thiosemicarbazone
CID 9562988
Benzaldehyde, p-isopropoxy-, 3-thiosemicarbazone
CID 5331382
4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
N1-bicyclo[2.2.1]hept-5-en-2-yl-2-(4-ethoxybenzylidene)hydrazine-1-carbothioamide
CID 9583319
(2-(((3-Cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)phenoxy)acetic acid
CID 6861279
4-amino-5-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazole-3-thiol
CID 823320
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
4-[(E)-(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6859255
4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6860825
4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6866426
1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881346
(2E)-1-(2-cyanoethyl)-2-[4-(propan-2-yloxy)benzylidene]hydrazinecarbothioamide
CID 6883300

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6859304) is 3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCOc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1.
What is the InChIKey of 3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is YHYDTWDUSXRFQC-LDADJPATSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-2-22-15-10-8-13(9-11-15)12-18-21-16(19-20-17(21)23)14-6-4-3-5-7-14/h8-12,14H,2-7H2,1H3,(H,20,23)/b18-12+.
What are the key properties of 3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 330.46 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).