3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

C17H12BrN5S — CID 135729481

IUPAC3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccc(Br)c2)n1/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C17H12BrN5S/c18-13-5-3-4-11(8-13)16-21-22-17(24)23(16)20-10-12-9-19-15-7-2-1-6-14(12)15/h1-10,19H,(H,22,24)/b20-10+
InChIKeyXAHLJMJAAZUBMO-KEBDBYFISA-N
MW398.29 g/mol
LogP4.73
Rot. Bonds3

About 3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135729481) has the molecular formula C17H12BrN5S and a molecular weight of 398.29 g/mol. Its IUPAC name is 3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135729481
Molecular FormulaC17H12BrN5S
Molecular Weight398.29 g/mol
Exact Mass397.00
IUPAC Name3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccc(Br)c2)n1/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C17H12BrN5S/c18-13-5-3-4-11(8-13)16-21-22-17(24)23(16)20-10-12-9-19-15-7-2-1-6-14(12)15/h1-10,19H,(H,22,24)/b20-10+
InChIKeyXAHLJMJAAZUBMO-KEBDBYFISA-N
XLogP4.73
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(3-ethoxyphenyl)-4-(1H-indol-3-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 3852870
3-(4-chlorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 135684599
3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135812169
3-(3-methylphenyl)-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6154475
3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733387
4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1H-1,2,4-triazole-5-thione
CID 138513901
3-(3-fluorophenyl)-4-[(Z)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9239138
2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one
CID 141338387
4-[(E)-(3-bromo-2,5-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 167924490
4-[(Z)-naphthalen-1-ylmethylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5390412
3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859342
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5421077

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 135729481) is 3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccc(Br)c2)n1/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of 3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is XAHLJMJAAZUBMO-KEBDBYFISA-N. The full InChI is InChI=1S/C17H12BrN5S/c18-13-5-3-4-11(8-13)16-21-22-17(24)23(16)20-10-12-9-19-15-7-2-1-6-14(12)15/h1-10,19H,(H,22,24)/b20-10+.
What are the key properties of 3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 398.29 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135729481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).