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

C16H22N4 — CID 7177821

IUPAC2-ethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESCCc1ccccc1NCc1nnc2n1CCCCC2
InChIInChI=1S/C16H22N4/c1-2-13-8-5-6-9-14(13)17-12-16-19-18-15-10-4-3-7-11-20(15)16/h5-6,8-9,17H,2-4,7,10-12H2,1H3
InChIKeyRIUFGRZTWXZIDM-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.18
Rot. Bonds4

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

2-ethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (PubChem CID 7177821) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 2-ethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-ethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
PubChem CID7177821
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name2-ethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESCCc1ccccc1NCc1nnc2n1CCCCC2
InChIInChI=1S/C16H22N4/c1-2-13-8-5-6-9-14(13)17-12-16-19-18-15-10-4-3-7-11-20(15)16/h5-6,8-9,17H,2-4,7,10-12H2,1H3
InChIKeyRIUFGRZTWXZIDM-UHFFFAOYSA-N
XLogP3.18
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The IUPAC name of 2-ethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (CID 7177821) is 2-ethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline.
What is the SMILES notation for 2-ethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The canonical SMILES for 2-ethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is CCc1ccccc1NCc1nnc2n1CCCCC2.
What is the InChIKey of 2-ethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The InChIKey is RIUFGRZTWXZIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-2-13-8-5-6-9-14(13)17-12-16-19-18-15-10-4-3-7-11-20(15)16/h5-6,8-9,17H,2-4,7,10-12H2,1H3.
What are the key properties of 2-ethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
2-ethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline has a molecular weight of 270.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is sourced from PubChem (CID 7177821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).