3-(4-bromo-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C10H9BrN4O3S — CID 62883445

IUPAC3-(4-bromo-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(Br)cc2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C10H9BrN4O3S/c1-2-14-9(16)12-13-10(14)19-8-4-3-6(11)5-7(8)15(17)18/h3-5H,2H2,1H3,(H,12,16)
InChIKeyBINVTKAIMTZOTL-UHFFFAOYSA-N
MW345.18 g/mol
LogP2.41
Rot. Bonds4

About 3-(4-bromo-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-(4-bromo-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62883445) has the molecular formula C10H9BrN4O3S and a molecular weight of 345.18 g/mol. Its IUPAC name is 3-(4-bromo-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-bromo-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62883445
Molecular FormulaC10H9BrN4O3S
Molecular Weight345.18 g/mol
Exact Mass343.96
IUPAC Name3-(4-bromo-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(Br)cc2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C10H9BrN4O3S/c1-2-14-9(16)12-13-10(14)19-8-4-3-6(11)5-7(8)15(17)18/h3-5H,2H2,1H3,(H,12,16)
InChIKeyBINVTKAIMTZOTL-UHFFFAOYSA-N
XLogP2.41
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-bromo-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 62883445) is 3-(4-bromo-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-bromo-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-bromo-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2ccc(Br)cc2[N+](=O)[O-])n[nH]c1=O.
What is the InChIKey of 3-(4-bromo-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is BINVTKAIMTZOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O3S/c1-2-14-9(16)12-13-10(14)19-8-4-3-6(11)5-7(8)15(17)18/h3-5H,2H2,1H3,(H,12,16).
What are the key properties of 3-(4-bromo-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(4-bromo-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 345.18 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).