3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C9H9FN4S — CID 738290

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1cnnc1SCc1ccc(F)cc1
InChIInChI=1S/C9H9FN4S/c10-8-3-1-7(2-4-8)5-15-9-13-12-6-14(9)11/h1-4,6H,5,11H2
InChIKeyJLCBZRKYKMEHMS-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.42
Rot. Bonds3

About 3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 738290) has the molecular formula C9H9FN4S and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID738290
Molecular FormulaC9H9FN4S
Molecular Weight224.26 g/mol
Exact Mass224.05
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1cnnc1SCc1ccc(F)cc1
InChIInChI=1S/C9H9FN4S/c10-8-3-1-7(2-4-8)5-15-9-13-12-6-14(9)11/h1-4,6H,5,11H2
InChIKeyJLCBZRKYKMEHMS-UHFFFAOYSA-N
XLogP1.42
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 738290) is 3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1cnnc1SCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is JLCBZRKYKMEHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4S/c10-8-3-1-7(2-4-8)5-15-9-13-12-6-14(9)11/h1-4,6H,5,11H2.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 224.26 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 738290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).