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

C11H11FN4OS — CID 62883369

IUPAC3-(2-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1ccc(F)cc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H11FN4OS/c12-6-1-4-8(13)9(5-6)18-11-15-14-10(17)16(11)7-2-3-7/h1,4-5,7H,2-3,13H2,(H,14,17)
InChIKeyKKEKIONGEMMXCH-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.78
Rot. Bonds3

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

3-(2-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 62883369) has the molecular formula C11H11FN4OS and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(2-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID62883369
Molecular FormulaC11H11FN4OS
Molecular Weight266.30 g/mol
Exact Mass266.06
IUPAC Name3-(2-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1ccc(F)cc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H11FN4OS/c12-6-1-4-8(13)9(5-6)18-11-15-14-10(17)16(11)7-2-3-7/h1,4-5,7H,2-3,13H2,(H,14,17)
InChIKeyKKEKIONGEMMXCH-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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Related Compounds

CID 55128896
CID 55128896
CID 55128942
CID 55128942
CID 55128991
CID 55128991
CID 55129039
CID 55129039
CID 55129136
CID 55129136
CID 55129278
CID 55129278
CID 55129279
CID 55129279
CID 62882118
CID 62882118
CID 62882300
CID 62882300
CID 62882302
CID 62882302
CID 62882307
CID 62882307
CID 62882363
CID 62882363

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 62883369) is 3-(2-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is Nc1ccc(F)cc1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-(2-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is KKEKIONGEMMXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4OS/c12-6-1-4-8(13)9(5-6)18-11-15-14-10(17)16(11)7-2-3-7/h1,4-5,7H,2-3,13H2,(H,14,17).
What are the key properties of 3-(2-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(2-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-(2-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).