3-cyclohexyl-4-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C18H24N4O3S — CID 6859889

IUPAC3-cyclohexyl-4-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(OC)c(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c(OC)c1
InChIInChI=1S/C18H24N4O3S/c1-23-13-9-15(24-2)14(16(10-13)25-3)11-19-22-17(20-21-18(22)26)12-7-5-4-6-8-12/h9-12H,4-8H2,1-3H3,(H,21,26)/b19-11+
InChIKeyVAOGFLGTOVUTKC-YBFXNURJSA-N
MW376.48 g/mol
LogP3.90
Rot. Bonds6

About 3-cyclohexyl-4-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-cyclohexyl-4-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6859889) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6859889
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name3-cyclohexyl-4-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(OC)c(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c(OC)c1
InChIInChI=1S/C18H24N4O3S/c1-23-13-9-15(24-2)14(16(10-13)25-3)11-19-22-17(20-21-18(22)26)12-7-5-4-6-8-12/h9-12H,4-8H2,1-3H3,(H,21,26)/b19-11+
InChIKeyVAOGFLGTOVUTKC-YBFXNURJSA-N
XLogP3.90
TPSA73.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6859889) is 3-cyclohexyl-4-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cc(OC)c(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c(OC)c1.
What is the InChIKey of 3-cyclohexyl-4-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is VAOGFLGTOVUTKC-YBFXNURJSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-23-13-9-15(24-2)14(16(10-13)25-3)11-19-22-17(20-21-18(22)26)12-7-5-4-6-8-12/h9-12H,4-8H2,1-3H3,(H,21,26)/b19-11+.
What are the key properties of 3-cyclohexyl-4-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 376.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).