4-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

C19H15BrN6OS — CID 1413548

IUPAC4-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(C=Nn2c(-c3cc(-c4ccccc4)n[nH]3)n[nH]c2=S)cc1Br
InChIInChI=1S/C19H15BrN6OS/c1-27-17-8-7-12(9-14(17)20)11-21-26-18(24-25-19(26)28)16-10-15(22-23-16)13-5-3-2-4-6-13/h2-11H,1H3,(H,22,23)(H,25,28)
InChIKeyFEEXVJBEHOUITD-UHFFFAOYSA-N
MW455.34 g/mol
LogP4.65
Rot. Bonds5

About 4-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

4-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 1413548) has the molecular formula C19H15BrN6OS and a molecular weight of 455.34 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID1413548
Molecular FormulaC19H15BrN6OS
Molecular Weight455.34 g/mol
Exact Mass454.02
IUPAC Name4-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(C=Nn2c(-c3cc(-c4ccccc4)n[nH]3)n[nH]c2=S)cc1Br
InChIInChI=1S/C19H15BrN6OS/c1-27-17-8-7-12(9-14(17)20)11-21-26-18(24-25-19(26)28)16-10-15(22-23-16)13-5-3-2-4-6-13/h2-11H,1H3,(H,22,23)(H,25,28)
InChIKeyFEEXVJBEHOUITD-UHFFFAOYSA-N
XLogP4.65
TPSA83.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 54.65
H-Bond Donors ≤ 52
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-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1385895
4-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1399906
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1398830
methyl 4-[[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 1402874
4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6861216
4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 135536560
4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1320725
4-[(E)-(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6864732
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135605818
4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6891933
3-(3,4-dimethoxyphenyl)-4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860225
4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126062943

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 1413548) is 4-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is COc1ccc(C=Nn2c(-c3cc(-c4ccccc4)n[nH]3)n[nH]c2=S)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FEEXVJBEHOUITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN6OS/c1-27-17-8-7-12(9-14(17)20)11-21-26-18(24-25-19(26)28)16-10-15(22-23-16)13-5-3-2-4-6-13/h2-11H,1H3,(H,22,23)(H,25,28).
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 455.34 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1413548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).