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

C17H15BrN4OS — CID 6878404

IUPAC4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc1Br
InChIInChI=1S/C17H15BrN4OS/c1-11-4-3-5-13(8-11)16-20-21-17(24)22(16)19-10-12-6-7-15(23-2)14(18)9-12/h3-10H,1-2H3,(H,21,24)/b19-10+
InChIKeyOCVILEYZSRWINS-VXLYETTFSA-N
MW403.31 g/mol
LogP4.57
Rot. Bonds4

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

4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6878404) has the molecular formula C17H15BrN4OS and a molecular weight of 403.31 g/mol. Its IUPAC name is 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6878404
Molecular FormulaC17H15BrN4OS
Molecular Weight403.31 g/mol
Exact Mass402.01
IUPAC Name4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc1Br
InChIInChI=1S/C17H15BrN4OS/c1-11-4-3-5-13(8-11)16-20-21-17(24)22(16)19-10-12-6-7-15(23-2)14(18)9-12/h3-10H,1-2H3,(H,21,24)/b19-10+
InChIKeyOCVILEYZSRWINS-VXLYETTFSA-N
XLogP4.57
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.57
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 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 6878404) is 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc1Br.
What is the InChIKey of 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OCVILEYZSRWINS-VXLYETTFSA-N. The full InChI is InChI=1S/C17H15BrN4OS/c1-11-4-3-5-13(8-11)16-20-21-17(24)22(16)19-10-12-6-7-15(23-2)14(18)9-12/h3-10H,1-2H3,(H,21,24)/b19-10+.
What are the key properties of 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 403.31 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6878404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).