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

C16H19BrN4O2S — CID 1293490

IUPAC4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(C=Nn2c(C3CCCCC3)n[nH]c2=S)cc(Br)c1O
InChIInChI=1S/C16H19BrN4O2S/c1-23-13-8-10(7-12(17)14(13)22)9-18-21-15(19-20-16(21)24)11-5-3-2-4-6-11/h7-9,11,22H,2-6H2,1H3,(H,20,24)
InChIKeyUTOLQRVJNWFUSN-UHFFFAOYSA-N
MW411.33 g/mol
LogP4.35
Rot. Bonds4

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

4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 1293490) has the molecular formula C16H19BrN4O2S and a molecular weight of 411.33 g/mol. Its IUPAC name is 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID1293490
Molecular FormulaC16H19BrN4O2S
Molecular Weight411.33 g/mol
Exact Mass410.04
IUPAC Name4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(C=Nn2c(C3CCCCC3)n[nH]c2=S)cc(Br)c1O
InChIInChI=1S/C16H19BrN4O2S/c1-23-13-8-10(7-12(17)14(13)22)9-18-21-15(19-20-16(21)24)11-5-3-2-4-6-11/h7-9,11,22H,2-6H2,1H3,(H,20,24)
InChIKeyUTOLQRVJNWFUSN-UHFFFAOYSA-N
XLogP4.35
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 1293490) is 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione is COc1cc(C=Nn2c(C3CCCCC3)n[nH]c2=S)cc(Br)c1O.
What is the InChIKey of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UTOLQRVJNWFUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2S/c1-23-13-8-10(7-12(17)14(13)22)9-18-21-15(19-20-16(21)24)11-5-3-2-4-6-11/h7-9,11,22H,2-6H2,1H3,(H,20,24).
What are the key properties of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 411.33 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1293490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).