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

C13H15FN4 — CID 17476059

IUPAC4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
SMILESNc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C13H15FN4/c14-11-6-5-9(15)8-10(11)13-17-16-12-4-2-1-3-7-18(12)13/h5-6,8H,1-4,7,15H2
InChIKeyZZBFIMROWBQANF-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.39
Rot. Bonds1

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

4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline (PubChem CID 17476059) has the molecular formula C13H15FN4 and a molecular weight of 246.29 g/mol. Its IUPAC name is 4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline.

Molecular Properties

Compound Name4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
PubChem CID17476059
Molecular FormulaC13H15FN4
Molecular Weight246.29 g/mol
Exact Mass246.13
IUPAC Name4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
SMILESNc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C13H15FN4/c14-11-6-5-9(15)8-10(11)13-17-16-12-4-2-1-3-7-18(12)13/h5-6,8H,1-4,7,15H2
InChIKeyZZBFIMROWBQANF-UHFFFAOYSA-N
XLogP2.39
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
The IUPAC name of 4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline (CID 17476059) is 4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline.
What is the SMILES notation for 4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
The canonical SMILES for 4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline is Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
The InChIKey is ZZBFIMROWBQANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4/c14-11-6-5-9(15)8-10(11)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 4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline has a molecular weight of 246.29 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline is sourced from PubChem (CID 17476059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).