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

C16H20N4O2S — CID 135549881

IUPAC3-cyclohexyl-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1O
InChIInChI=1S/C16H20N4O2S/c1-22-13-9-5-8-12(14(13)21)10-17-20-15(18-19-16(20)23)11-6-3-2-4-7-11/h5,8-11,21H,2-4,6-7H2,1H3,(H,19,23)/b17-10+
InChIKeySVWDVWLJYCTONR-LICLKQGHSA-N
MW332.43 g/mol
LogP3.58
Rot. Bonds4

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

3-cyclohexyl-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135549881) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135549881
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name3-cyclohexyl-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1O
InChIInChI=1S/C16H20N4O2S/c1-22-13-9-5-8-12(14(13)21)10-17-20-15(18-19-16(20)23)11-6-3-2-4-7-11/h5,8-11,21H,2-4,6-7H2,1H3,(H,19,23)/b17-10+
InChIKeySVWDVWLJYCTONR-LICLKQGHSA-N
XLogP3.58
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(((3-Cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-2,6-dimethoxyphenol
CID 135548689
2-[(2-hydroxy-3-methoxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452584
(2-(((3-Cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)phenoxy)acetic acid
CID 6861279
4-{[(E)-(3,4-dimethoxyphenyl)methylidene]amino}-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6886854
4-{[(E)-3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino]-methyl}-2-methoxy-phenol
CID 135470813
2-((E)-{[3-mercapto-5-(phenoxymethyl)-4H-1,2,4-triazol-4-yl]imino}methyl)-6-methoxyphenol
CID 135613834
(4Z)-2-hydroxy-4-[[[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135650835
1-butyl-3-[[(E)-(5-ethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135676295
2-methoxy-5-({[3-sulfanyl-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl]imino}methyl)phenol
CID 6858452
4-{[(E)-(2,3-dimethoxyphenyl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 6860259
4-{[4-(benzyloxy)-3-methoxybenzylidene]amino}-5-methyl-4H-1,2,4-triazole-3-thiol
CID 6898569
4-({4-[(4-fluorobenzyl)oxy]-3-methoxybenzylidene}amino)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 9586692

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135549881) is 3-cyclohexyl-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1O.
What is the InChIKey of 3-cyclohexyl-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is SVWDVWLJYCTONR-LICLKQGHSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-22-13-9-5-8-12(14(13)21)10-17-20-15(18-19-16(20)23)11-6-3-2-4-7-11/h5,8-11,21H,2-4,6-7H2,1H3,(H,19,23)/b17-10+.
What are the key properties of 3-cyclohexyl-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 332.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135549881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).