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

C13H16N4 — CID 2113244

IUPAC3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
SMILESNc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C13H16N4/c14-11-6-4-5-10(9-11)13-16-15-12-7-2-1-3-8-17(12)13/h4-6,9H,1-3,7-8,14H2
InChIKeyWDFYWYRBKLWXFA-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.25
Rot. Bonds1

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

3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline (PubChem CID 2113244) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline.

Molecular Properties

Compound Name3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
PubChem CID2113244
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
SMILESNc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C13H16N4/c14-11-6-4-5-10(9-11)13-16-15-12-7-2-1-3-8-17(12)13/h4-6,9H,1-3,7-8,14H2
InChIKeyWDFYWYRBKLWXFA-UHFFFAOYSA-N
XLogP2.25
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.25
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 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
The IUPAC name of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline (CID 2113244) is 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline.
What is the SMILES notation for 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
The canonical SMILES for 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline is Nc1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
The InChIKey is WDFYWYRBKLWXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c14-11-6-4-5-10(9-11)13-16-15-12-7-2-1-3-8-17(12)13/h4-6,9H,1-3,7-8,14H2.
What are the key properties of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline has a molecular weight of 228.30 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline is sourced from PubChem (CID 2113244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).