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

C15H19FN4S — CID 43107914

IUPAC1-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1c(F)cccc1Sc1nnc2n1CCCCC2
InChIInChI=1S/C15H19FN4S/c1-10(17)14-11(16)6-5-7-12(14)21-15-19-18-13-8-3-2-4-9-20(13)15/h5-7,10H,2-4,8-9,17H2,1H3
InChIKeyBLTWXFQNQFJYNJ-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.31
Rot. Bonds3

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

1-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine (PubChem CID 43107914) has the molecular formula C15H19FN4S and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine
PubChem CID43107914
Molecular FormulaC15H19FN4S
Molecular Weight306.41 g/mol
Exact Mass306.13
IUPAC Name1-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1c(F)cccc1Sc1nnc2n1CCCCC2
InChIInChI=1S/C15H19FN4S/c1-10(17)14-11(16)6-5-7-12(14)21-15-19-18-13-8-3-2-4-9-20(13)15/h5-7,10H,2-4,8-9,17H2,1H3
InChIKeyBLTWXFQNQFJYNJ-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-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of 1-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine (CID 43107914) is 1-[2-fluoro-6-(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-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 1-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine is CC(N)c1c(F)cccc1Sc1nnc2n1CCCCC2.
What is the InChIKey of 1-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine?
The InChIKey is BLTWXFQNQFJYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4S/c1-10(17)14-11(16)6-5-7-12(14)21-15-19-18-13-8-3-2-4-9-20(13)15/h5-7,10H,2-4,8-9,17H2,1H3.
What are the key properties of 1-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine?
1-[2-fluoro-6-(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-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 43107914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).