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

C11H9BrN4O3S — CID 62883791

IUPAC3-(4-bromo-2-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ccc(Br)cc2[N+](=O)[O-])n1C1CC1
InChIInChI=1S/C11H9BrN4O3S/c12-6-1-4-9(8(5-6)16(18)19)20-11-14-13-10(17)15(11)7-2-3-7/h1,4-5,7H,2-3H2,(H,13,17)
InChIKeyCUEUOAURILXPNB-UHFFFAOYSA-N
MW357.19 g/mol
LogP2.73
Rot. Bonds4

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

3-(4-bromo-2-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 62883791) has the molecular formula C11H9BrN4O3S and a molecular weight of 357.19 g/mol. Its IUPAC name is 3-(4-bromo-2-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-bromo-2-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID62883791
Molecular FormulaC11H9BrN4O3S
Molecular Weight357.19 g/mol
Exact Mass355.96
IUPAC Name3-(4-bromo-2-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ccc(Br)cc2[N+](=O)[O-])n1C1CC1
InChIInChI=1S/C11H9BrN4O3S/c12-6-1-4-9(8(5-6)16(18)19)20-11-14-13-10(17)15(11)7-2-3-7/h1,4-5,7H,2-3H2,(H,13,17)
InChIKeyCUEUOAURILXPNB-UHFFFAOYSA-N
XLogP2.73
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 52.73
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-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-bromo-2-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 62883791) is 3-(4-bromo-2-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-bromo-2-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-bromo-2-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Sc2ccc(Br)cc2[N+](=O)[O-])n1C1CC1.
What is the InChIKey of 3-(4-bromo-2-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is CUEUOAURILXPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O3S/c12-6-1-4-9(8(5-6)16(18)19)20-11-14-13-10(17)15(11)7-2-3-7/h1,4-5,7H,2-3H2,(H,13,17).
What are the key properties of 3-(4-bromo-2-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(4-bromo-2-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 357.19 g/mol, XLogP of 2.73, 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-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).