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

C15H17BrN4OS — CID 135630339

IUPAC4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(Br)cc1/C=N/n1c(C2CCCCC2)n[nH]c1=S
InChIInChI=1S/C15H17BrN4OS/c16-12-6-7-13(21)11(8-12)9-17-20-14(18-19-15(20)22)10-4-2-1-3-5-10/h6-10,21H,1-5H2,(H,19,22)/b17-9+
InChIKeyMIZWXMCMOPAWGQ-RQZCQDPDSA-N
MW381.30 g/mol
LogP4.34
Rot. Bonds3

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

4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 135630339) has the molecular formula C15H17BrN4OS and a molecular weight of 381.30 g/mol. Its IUPAC name is 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID135630339
Molecular FormulaC15H17BrN4OS
Molecular Weight381.30 g/mol
Exact Mass380.03
IUPAC Name4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(Br)cc1/C=N/n1c(C2CCCCC2)n[nH]c1=S
InChIInChI=1S/C15H17BrN4OS/c16-12-6-7-13(21)11(8-12)9-17-20-14(18-19-15(20)22)10-4-2-1-3-5-10/h6-10,21H,1-5H2,(H,19,22)/b17-9+
InChIKeyMIZWXMCMOPAWGQ-RQZCQDPDSA-N
XLogP4.34
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 135630339) is 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione is Oc1ccc(Br)cc1/C=N/n1c(C2CCCCC2)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MIZWXMCMOPAWGQ-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H17BrN4OS/c16-12-6-7-13(21)11(8-12)9-17-20-14(18-19-15(20)22)10-4-2-1-3-5-10/h6-10,21H,1-5H2,(H,19,22)/b17-9+.
What are the key properties of 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 381.30 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135630339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).