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

C11H11FN4OS — CID 55129039

IUPAC3-(3-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1cc(F)cc(Sc2n[nH]c(=O)n2C2CC2)c1
InChIInChI=1S/C11H11FN4OS/c12-6-3-7(13)5-9(4-6)18-11-15-14-10(17)16(11)8-1-2-8/h3-5,8H,1-2,13H2,(H,14,17)
InChIKeyKDUYLRUOOBLXAT-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.78
Rot. Bonds3

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

3-(3-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 55129039) has the molecular formula C11H11FN4OS and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(3-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID55129039
Molecular FormulaC11H11FN4OS
Molecular Weight266.30 g/mol
Exact Mass266.06
IUPAC Name3-(3-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1cc(F)cc(Sc2n[nH]c(=O)n2C2CC2)c1
InChIInChI=1S/C11H11FN4OS/c12-6-3-7(13)5-9(4-6)18-11-15-14-10(17)16(11)8-1-2-8/h3-5,8H,1-2,13H2,(H,14,17)
InChIKeyKDUYLRUOOBLXAT-UHFFFAOYSA-N
XLogP1.78
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.78
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-(3-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 55129039) is 3-(3-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is Nc1cc(F)cc(Sc2n[nH]c(=O)n2C2CC2)c1.
What is the InChIKey of 3-(3-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is KDUYLRUOOBLXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4OS/c12-6-3-7(13)5-9(4-6)18-11-15-14-10(17)16(11)8-1-2-8/h3-5,8H,1-2,13H2,(H,14,17).
What are the key properties of 3-(3-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(3-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 266.30 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55129039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).