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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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).