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

C17H15BrN4O2S — CID 1320725

IUPAC4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2N=Cc2ccccc2Br)cc1OC
InChIInChI=1S/C17H15BrN4O2S/c1-23-14-8-7-11(9-15(14)24-2)16-20-21-17(25)22(16)19-10-12-5-3-4-6-13(12)18/h3-10H,1-2H3,(H,21,25)
InChIKeyVFEKKOBTKZJXHG-UHFFFAOYSA-N
MW419.30 g/mol
LogP4.27
Rot. Bonds5

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

4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1320725) has the molecular formula C17H15BrN4O2S and a molecular weight of 419.30 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID1320725
Molecular FormulaC17H15BrN4O2S
Molecular Weight419.30 g/mol
Exact Mass418.01
IUPAC Name4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2N=Cc2ccccc2Br)cc1OC
InChIInChI=1S/C17H15BrN4O2S/c1-23-14-8-7-11(9-15(14)24-2)16-20-21-17(25)22(16)19-10-12-5-3-4-6-13(12)18/h3-10H,1-2H3,(H,21,25)
InChIKeyVFEKKOBTKZJXHG-UHFFFAOYSA-N
XLogP4.27
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6864732
4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135841855
3-(3,4-dimethoxyphenyl)-4-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135729334
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6866625
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5421077
4-[(E)-(2-bromophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6889440
3-(3,4-dimethoxyphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860233
3-(3,4-dimethoxyphenyl)-4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860225
4-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136757735
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135650999
3-(3-ethoxyphenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879441
4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6859273

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 1320725) is 4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2N=Cc2ccccc2Br)cc1OC.
What is the InChIKey of 4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VFEKKOBTKZJXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2S/c1-23-14-8-7-11(9-15(14)24-2)16-20-21-17(25)22(16)19-10-12-5-3-4-6-13(12)18/h3-10H,1-2H3,(H,21,25).
What are the key properties of 4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 419.30 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1320725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).