1-[5-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine

C15H19FN4S — CID 43109627

IUPAC1-[5-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1cc(F)ccc1Sc1nnc2n1CCCCC2
InChIInChI=1S/C15H19FN4S/c1-10(17)12-9-11(16)6-7-13(12)21-15-19-18-14-5-3-2-4-8-20(14)15/h6-7,9-10H,2-5,8,17H2,1H3
InChIKeyUQBHXHANCZBGPX-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.31
Rot. Bonds3

About 1-[5-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine

1-[5-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine (PubChem CID 43109627) has the molecular formula C15H19FN4S and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[5-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[5-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine
PubChem CID43109627
Molecular FormulaC15H19FN4S
Molecular Weight306.41 g/mol
Exact Mass306.13
IUPAC Name1-[5-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1cc(F)ccc1Sc1nnc2n1CCCCC2
InChIInChI=1S/C15H19FN4S/c1-10(17)12-9-11(16)6-7-13(12)21-15-19-18-14-5-3-2-4-8-20(14)15/h6-7,9-10H,2-5,8,17H2,1H3
InChIKeyUQBHXHANCZBGPX-UHFFFAOYSA-N
XLogP3.31
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of 1-[5-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine (CID 43109627) is 1-[5-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 1-[5-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 1-[5-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine is CC(N)c1cc(F)ccc1Sc1nnc2n1CCCCC2.
What is the InChIKey of 1-[5-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine?
The InChIKey is UQBHXHANCZBGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4S/c1-10(17)12-9-11(16)6-7-13(12)21-15-19-18-14-5-3-2-4-8-20(14)15/h6-7,9-10H,2-5,8,17H2,1H3.
What are the key properties of 1-[5-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine?
1-[5-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine has a molecular weight of 306.41 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 43109627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).