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

C15H16I2N4OS — CID 3842743

IUPAC3-cyclohexyl-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1c(I)cc(I)cc1C=Nn1c(C2CCCCC2)n[nH]c1=S
InChIInChI=1S/C15H16I2N4OS/c16-11-6-10(13(22)12(17)7-11)8-18-21-14(19-20-15(21)23)9-4-2-1-3-5-9/h6-9,22H,1-5H2,(H,20,23)
InChIKeyLDQDBCZMRNJTSP-UHFFFAOYSA-N
MW554.20 g/mol
LogP4.79
Rot. Bonds3

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

3-cyclohexyl-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 3842743) has the molecular formula C15H16I2N4OS and a molecular weight of 554.20 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID3842743
Molecular FormulaC15H16I2N4OS
Molecular Weight554.20 g/mol
Exact Mass553.91
IUPAC Name3-cyclohexyl-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1c(I)cc(I)cc1C=Nn1c(C2CCCCC2)n[nH]c1=S
InChIInChI=1S/C15H16I2N4OS/c16-11-6-10(13(22)12(17)7-11)8-18-21-14(19-20-15(21)23)9-4-2-1-3-5-9/h6-9,22H,1-5H2,(H,20,23)
InChIKeyLDQDBCZMRNJTSP-UHFFFAOYSA-N
XLogP4.79
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.20
LogP ≤ 54.79
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136689725
3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1416894
3-cyclohexyl-4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136736787
3-(4-chlorophenyl)-4-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135676189
2-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 951329
3-cyclohexyl-4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630078
3-cyclohexyl-4-[(E)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858327
3-(2-fluorophenyl)-4-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135613196
3-(furan-2-yl)-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3430164
3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135575991
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 6860038
4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 136764206

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 3842743) is 3-cyclohexyl-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1c(I)cc(I)cc1C=Nn1c(C2CCCCC2)n[nH]c1=S.
What is the InChIKey of 3-cyclohexyl-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is LDQDBCZMRNJTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16I2N4OS/c16-11-6-10(13(22)12(17)7-11)8-18-21-14(19-20-15(21)23)9-4-2-1-3-5-9/h6-9,22H,1-5H2,(H,20,23).
What are the key properties of 3-cyclohexyl-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 554.20 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3842743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).