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

C9H9BrN4S — CID 2478581

IUPAC4-amino-3-[(4-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(Cc2ccc(Br)cc2)n[nH]c1=S
InChIInChI=1S/C9H9BrN4S/c10-7-3-1-6(2-4-7)5-8-12-13-9(15)14(8)11/h1-4H,5,11H2,(H,13,15)
InChIKeyDDZFKCBKISTXMM-UHFFFAOYSA-N
MW285.17 g/mol
LogP2.01
Rot. Bonds2

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

4-amino-3-[(4-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2478581) has the molecular formula C9H9BrN4S and a molecular weight of 285.17 g/mol. Its IUPAC name is 4-amino-3-[(4-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(4-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID2478581
Molecular FormulaC9H9BrN4S
Molecular Weight285.17 g/mol
Exact Mass283.97
IUPAC Name4-amino-3-[(4-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(Cc2ccc(Br)cc2)n[nH]c1=S
InChIInChI=1S/C9H9BrN4S/c10-7-3-1-6(2-4-7)5-8-12-13-9(15)14(8)11/h1-4H,5,11H2,(H,13,15)
InChIKeyDDZFKCBKISTXMM-UHFFFAOYSA-N
XLogP2.01
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.01
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-amino-3-[(4-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(4-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 2478581) is 4-amino-3-[(4-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(4-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(4-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione is Nn1c(Cc2ccc(Br)cc2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[(4-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is DDZFKCBKISTXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4S/c10-7-3-1-6(2-4-7)5-8-12-13-9(15)14(8)11/h1-4H,5,11H2,(H,13,15).
What are the key properties of 4-amino-3-[(4-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(4-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 285.17 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2478581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).