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

C17H22N4O2S — CID 6859246

IUPAC3-cyclohexyl-4-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1OC
InChIInChI=1S/C17H22N4O2S/c1-22-14-10-6-9-13(15(14)23-2)11-18-21-16(19-20-17(21)24)12-7-4-3-5-8-12/h6,9-12H,3-5,7-8H2,1-2H3,(H,20,24)/b18-11+
InChIKeySBIRMASERGRSSS-WOJGMQOQSA-N
MW346.46 g/mol
LogP3.89
Rot. Bonds5

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

3-cyclohexyl-4-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6859246) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6859246
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name3-cyclohexyl-4-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1OC
InChIInChI=1S/C17H22N4O2S/c1-22-14-10-6-9-13(15(14)23-2)11-18-21-16(19-20-17(21)24)12-7-4-3-5-8-12/h6,9-12H,3-5,7-8H2,1-2H3,(H,20,24)/b18-11+
InChIKeySBIRMASERGRSSS-WOJGMQOQSA-N
XLogP3.89
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6859246) is 3-cyclohexyl-4-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1OC.
What is the InChIKey of 3-cyclohexyl-4-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is SBIRMASERGRSSS-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-22-14-10-6-9-13(15(14)23-2)11-18-21-16(19-20-17(21)24)12-7-4-3-5-8-12/h6,9-12H,3-5,7-8H2,1-2H3,(H,20,24)/b18-11+.
What are the key properties of 3-cyclohexyl-4-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 346.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).