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

C13H15FN4S — CID 28972786

IUPAC3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline
SMILESNc1ccc(Sc2nnc3n2CCCCC3)c(F)c1
InChIInChI=1S/C13H15FN4S/c14-10-8-9(15)5-6-11(10)19-13-17-16-12-4-2-1-3-7-18(12)13/h5-6,8H,1-4,7,15H2
InChIKeyQBIGXJHVYPPUBF-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.88
Rot. Bonds2

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

3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline (PubChem CID 28972786) has the molecular formula C13H15FN4S and a molecular weight of 278.36 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)aniline.

Molecular Properties

Compound Name3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline
PubChem CID28972786
Molecular FormulaC13H15FN4S
Molecular Weight278.36 g/mol
Exact Mass278.10
IUPAC Name3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline
SMILESNc1ccc(Sc2nnc3n2CCCCC3)c(F)c1
InChIInChI=1S/C13H15FN4S/c14-10-8-9(15)5-6-11(10)19-13-17-16-12-4-2-1-3-7-18(12)13/h5-6,8H,1-4,7,15H2
InChIKeyQBIGXJHVYPPUBF-UHFFFAOYSA-N
XLogP2.88
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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)aniline?
The IUPAC name of 3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline (CID 28972786) is 3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline.
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)aniline?
The canonical SMILES for 3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline is Nc1ccc(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)aniline?
The InChIKey is QBIGXJHVYPPUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4S/c14-10-8-9(15)5-6-11(10)19-13-17-16-12-4-2-1-3-7-18(12)13/h5-6,8H,1-4,7,15H2.
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)aniline?
3-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline has a molecular weight of 278.36 g/mol, XLogP of 2.88, 2 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)aniline is sourced from PubChem (CID 28972786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).