3-(2-amino-4-bromophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C10H11BrN4OS — CID 55128897

IUPAC3-(2-amino-4-bromophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(Br)cc2N)n[nH]c1=O
InChIInChI=1S/C10H11BrN4OS/c1-2-15-9(16)13-14-10(15)17-8-4-3-6(11)5-7(8)12/h3-5H,2,12H2,1H3,(H,13,16)
InChIKeyIQTMAPFOTXZIKI-UHFFFAOYSA-N
MW315.20 g/mol
LogP2.09
Rot. Bonds3

About 3-(2-amino-4-bromophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-(2-amino-4-bromophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 55128897) has the molecular formula C10H11BrN4OS and a molecular weight of 315.20 g/mol. Its IUPAC name is 3-(2-amino-4-bromophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4-bromophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID55128897
Molecular FormulaC10H11BrN4OS
Molecular Weight315.20 g/mol
Exact Mass313.98
IUPAC Name3-(2-amino-4-bromophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(Br)cc2N)n[nH]c1=O
InChIInChI=1S/C10H11BrN4OS/c1-2-15-9(16)13-14-10(15)17-8-4-3-6(11)5-7(8)12/h3-5H,2,12H2,1H3,(H,13,16)
InChIKeyIQTMAPFOTXZIKI-UHFFFAOYSA-N
XLogP2.09
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-bromophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4-bromophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 55128897) is 3-(2-amino-4-bromophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4-bromophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4-bromophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2ccc(Br)cc2N)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-4-bromophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is IQTMAPFOTXZIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4OS/c1-2-15-9(16)13-14-10(15)17-8-4-3-6(11)5-7(8)12/h3-5H,2,12H2,1H3,(H,13,16).
What are the key properties of 3-(2-amino-4-bromophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(2-amino-4-bromophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 315.20 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-bromophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55128897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).