3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C10H11FN4OS — CID 55201730

IUPAC3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2c(N)cccc2F)n[nH]c1=O
InChIInChI=1S/C10H11FN4OS/c1-15-9(16)13-14-10(15)17-5-6-7(11)3-2-4-8(6)12/h2-4H,5,12H2,1H3,(H,13,16)
InChIKeyZVMZKZXGZJIIRG-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.12
Rot. Bonds3

About 3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 55201730) has the molecular formula C10H11FN4OS and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID55201730
Molecular FormulaC10H11FN4OS
Molecular Weight254.29 g/mol
Exact Mass254.06
IUPAC Name3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2c(N)cccc2F)n[nH]c1=O
InChIInChI=1S/C10H11FN4OS/c1-15-9(16)13-14-10(15)17-5-6-7(11)3-2-4-8(6)12/h2-4H,5,12H2,1H3,(H,13,16)
InChIKeyZVMZKZXGZJIIRG-UHFFFAOYSA-N
XLogP1.12
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.12
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-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 55201730) is 3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(SCc2c(N)cccc2F)n[nH]c1=O.
What is the InChIKey of 3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZVMZKZXGZJIIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4OS/c1-15-9(16)13-14-10(15)17-5-6-7(11)3-2-4-8(6)12/h2-4H,5,12H2,1H3,(H,13,16).
What are the key properties of 3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 254.29 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55201730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).