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

C14H17FN4S — CID 43657644

IUPAC[3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]methanamine
SMILESNCc1ccc(Sc2nnc3n2CCCCC3)c(F)c1
InChIInChI=1S/C14H17FN4S/c15-11-8-10(9-16)5-6-12(11)20-14-18-17-13-4-2-1-3-7-19(13)14/h5-6,8H,1-4,7,9,16H2
InChIKeyZZNXGUDHWWDSPM-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.75
Rot. Bonds3

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

[3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]methanamine (PubChem CID 43657644) has the molecular formula C14H17FN4S and a molecular weight of 292.38 g/mol. Its IUPAC name is [3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]methanamine
PubChem CID43657644
Molecular FormulaC14H17FN4S
Molecular Weight292.38 g/mol
Exact Mass292.12
IUPAC Name[3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]methanamine
SMILESNCc1ccc(Sc2nnc3n2CCCCC3)c(F)c1
InChIInChI=1S/C14H17FN4S/c15-11-8-10(9-16)5-6-12(11)20-14-18-17-13-4-2-1-3-7-19(13)14/h5-6,8H,1-4,7,9,16H2
InChIKeyZZNXGUDHWWDSPM-UHFFFAOYSA-N
XLogP2.75
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]methanamine?
The IUPAC name of [3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]methanamine (CID 43657644) is [3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]methanamine.
What is the SMILES notation for [3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]methanamine?
The canonical SMILES for [3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]methanamine is NCc1ccc(Sc2nnc3n2CCCCC3)c(F)c1.
What is the InChIKey of [3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]methanamine?
The InChIKey is ZZNXGUDHWWDSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4S/c15-11-8-10(9-16)5-6-12(11)20-14-18-17-13-4-2-1-3-7-19(13)14/h5-6,8H,1-4,7,9,16H2.
What are the key properties of [3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]methanamine?
[3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]methanamine has a molecular weight of 292.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 43657644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).