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

C15H19FN4S — CID 28518913

IUPAC(1S)-1-[3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine
SMILESC[C@H](N)c1ccc(Sc2nnc3n2CCCCC3)c(F)c1
InChIInChI=1S/C15H19FN4S/c1-10(17)11-6-7-13(12(16)9-11)21-15-19-18-14-5-3-2-4-8-20(14)15/h6-7,9-10H,2-5,8,17H2,1H3/t10-/m0/s1
InChIKeyNWGNTMVFIWMQNP-JTQLQIEISA-N
MW306.41 g/mol
LogP3.31
Rot. Bonds3

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

(1S)-1-[3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine (PubChem CID 28518913) has the molecular formula C15H19FN4S and a molecular weight of 306.41 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine
PubChem CID28518913
Molecular FormulaC15H19FN4S
Molecular Weight306.41 g/mol
Exact Mass306.13
IUPAC Name(1S)-1-[3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine
SMILESC[C@H](N)c1ccc(Sc2nnc3n2CCCCC3)c(F)c1
InChIInChI=1S/C15H19FN4S/c1-10(17)11-6-7-13(12(16)9-11)21-15-19-18-14-5-3-2-4-8-20(14)15/h6-7,9-10H,2-5,8,17H2,1H3/t10-/m0/s1
InChIKeyNWGNTMVFIWMQNP-JTQLQIEISA-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 (1S)-1-[3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine (CID 28518913) is (1S)-1-[3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine is C[C@H](N)c1ccc(Sc2nnc3n2CCCCC3)c(F)c1.
What is the InChIKey of (1S)-1-[3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine?
The InChIKey is NWGNTMVFIWMQNP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19FN4S/c1-10(17)11-6-7-13(12(16)9-11)21-15-19-18-14-5-3-2-4-8-20(14)15/h6-7,9-10H,2-5,8,17H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine?
(1S)-1-[3-fluoro-4-(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 (1S)-1-[3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 28518913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).