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

C17H22N4O3S — CID 135548689

IUPAC3-cyclohexyl-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc(OC)c1O
InChIInChI=1S/C17H22N4O3S/c1-23-13-8-11(9-14(24-2)15(13)22)10-18-21-16(19-20-17(21)25)12-6-4-3-5-7-12/h8-10,12,22H,3-7H2,1-2H3,(H,20,25)/b18-10+
InChIKeyKKQPACSTVTYRPJ-VCHYOVAHSA-N
MW362.46 g/mol
LogP3.59
Rot. Bonds5

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

3-cyclohexyl-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135548689) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135548689
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name3-cyclohexyl-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc(OC)c1O
InChIInChI=1S/C17H22N4O3S/c1-23-13-8-11(9-14(24-2)15(13)22)10-18-21-16(19-20-17(21)25)12-6-4-3-5-7-12/h8-10,12,22H,3-7H2,1-2H3,(H,20,25)/b18-10+
InChIKeyKKQPACSTVTYRPJ-VCHYOVAHSA-N
XLogP3.59
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135548689) is 3-cyclohexyl-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc(OC)c1O.
What is the InChIKey of 3-cyclohexyl-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is KKQPACSTVTYRPJ-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-23-13-8-11(9-14(24-2)15(13)22)10-18-21-16(19-20-17(21)25)12-6-4-3-5-7-12/h8-10,12,22H,3-7H2,1-2H3,(H,20,25)/b18-10+.
What are the key properties of 3-cyclohexyl-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 362.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135548689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).