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

C11H10BrFN4OS — CID 66110386

IUPAC3-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1cc(Br)c(F)cc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H10BrFN4OS/c12-6-3-8(14)9(4-7(6)13)19-11-16-15-10(18)17(11)5-1-2-5/h3-5H,1-2,14H2,(H,15,18)
InChIKeyLQCRVPLVTZFNNB-UHFFFAOYSA-N
MW345.20 g/mol
LogP2.54
Rot. Bonds3

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

3-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 66110386) has the molecular formula C11H10BrFN4OS and a molecular weight of 345.20 g/mol. Its IUPAC name is 3-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID66110386
Molecular FormulaC11H10BrFN4OS
Molecular Weight345.20 g/mol
Exact Mass343.97
IUPAC Name3-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1cc(Br)c(F)cc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H10BrFN4OS/c12-6-3-8(14)9(4-7(6)13)19-11-16-15-10(18)17(11)5-1-2-5/h3-5H,1-2,14H2,(H,15,18)
InChIKeyLQCRVPLVTZFNNB-UHFFFAOYSA-N
XLogP2.54
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 52.54
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-bromo-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 66110386) is 3-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is Nc1cc(Br)c(F)cc1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is LQCRVPLVTZFNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN4OS/c12-6-3-8(14)9(4-7(6)13)19-11-16-15-10(18)17(11)5-1-2-5/h3-5H,1-2,14H2,(H,15,18).
What are the key properties of 3-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 345.20 g/mol, XLogP of 2.54, 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-bromo-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 66110386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).