[2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine

C9H9FN4S — CID 79516888

IUPAC[2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine
SMILESNCc1c(F)cccc1Sc1ncn[nH]1
InChIInChI=1S/C9H9FN4S/c10-7-2-1-3-8(6(7)4-11)15-9-12-5-13-14-9/h1-3,5H,4,11H2,(H,12,13,14)
InChIKeyIMECXJPUACGWLU-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.55
Rot. Bonds3

About [2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine

[2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine (PubChem CID 79516888) has the molecular formula C9H9FN4S and a molecular weight of 224.26 g/mol. Its IUPAC name is [2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name[2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine
PubChem CID79516888
Molecular FormulaC9H9FN4S
Molecular Weight224.26 g/mol
Exact Mass224.05
IUPAC Name[2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine
SMILESNCc1c(F)cccc1Sc1ncn[nH]1
InChIInChI=1S/C9H9FN4S/c10-7-2-1-3-8(6(7)4-11)15-9-12-5-13-14-9/h1-3,5H,4,11H2,(H,12,13,14)
InChIKeyIMECXJPUACGWLU-UHFFFAOYSA-N
XLogP1.55
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine?
The IUPAC name of [2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine (CID 79516888) is [2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine.
What is the SMILES notation for [2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine?
The canonical SMILES for [2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine is NCc1c(F)cccc1Sc1ncn[nH]1.
What is the InChIKey of [2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine?
The InChIKey is IMECXJPUACGWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4S/c10-7-2-1-3-8(6(7)4-11)15-9-12-5-13-14-9/h1-3,5H,4,11H2,(H,12,13,14).
What are the key properties of [2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine?
[2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine has a molecular weight of 224.26 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 79516888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).