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

C9H9BrN4S — CID 892359

IUPAC4-[(3-bromophenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1NCc1cccc(Br)c1
InChIInChI=1S/C9H9BrN4S/c10-8-3-1-2-7(4-8)5-12-14-6-11-13-9(14)15/h1-4,6,12H,5H2,(H,13,15)
InChIKeyGVJZBRUKGHLCJD-UHFFFAOYSA-N
MW285.17 g/mol
LogP2.45
Rot. Bonds3

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

4-[(3-bromophenyl)methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 892359) has the molecular formula C9H9BrN4S and a molecular weight of 285.17 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-bromophenyl)methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID892359
Molecular FormulaC9H9BrN4S
Molecular Weight285.17 g/mol
Exact Mass283.97
IUPAC Name4-[(3-bromophenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1NCc1cccc(Br)c1
InChIInChI=1S/C9H9BrN4S/c10-8-3-1-2-7(4-8)5-12-14-6-11-13-9(14)15/h1-4,6,12H,5H2,(H,13,15)
InChIKeyGVJZBRUKGHLCJD-UHFFFAOYSA-N
XLogP2.45
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-bromophenyl)methylamino]-1H-1,2,4-triazole-5-thione (CID 892359) is 4-[(3-bromophenyl)methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-bromophenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-bromophenyl)methylamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1NCc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GVJZBRUKGHLCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4S/c10-8-3-1-2-7(4-8)5-12-14-6-11-13-9(14)15/h1-4,6,12H,5H2,(H,13,15).
What are the key properties of 4-[(3-bromophenyl)methylamino]-1H-1,2,4-triazole-5-thione?
4-[(3-bromophenyl)methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 285.17 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 892359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).