N-(azetidin-3-yl)-N-ethyl-1,2,4-benzotriazin-3-amine

C12H15N5 — CID 103204718

IUPACN-(azetidin-3-yl)-N-ethyl-1,2,4-benzotriazin-3-amine
SMILESCCN(c1nnc2ccccc2n1)C1CNC1
InChIInChI=1S/C12H15N5/c1-2-17(9-7-13-8-9)12-14-10-5-3-4-6-11(10)15-16-12/h3-6,9,13H,2,7-8H2,1H3
InChIKeyBKLRVGLAPJKPDW-UHFFFAOYSA-N
MW229.29 g/mol
LogP0.82
Rot. Bonds3

About N-(azetidin-3-yl)-N-ethyl-1,2,4-benzotriazin-3-amine

N-(azetidin-3-yl)-N-ethyl-1,2,4-benzotriazin-3-amine (PubChem CID 103204718) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is N-(azetidin-3-yl)-N-ethyl-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-(azetidin-3-yl)-N-ethyl-1,2,4-benzotriazin-3-amine
PubChem CID103204718
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC NameN-(azetidin-3-yl)-N-ethyl-1,2,4-benzotriazin-3-amine
SMILESCCN(c1nnc2ccccc2n1)C1CNC1
InChIInChI=1S/C12H15N5/c1-2-17(9-7-13-8-9)12-14-10-5-3-4-6-11(10)15-16-12/h3-6,9,13H,2,7-8H2,1H3
InChIKeyBKLRVGLAPJKPDW-UHFFFAOYSA-N
XLogP0.82
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-N-ethyl-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-(azetidin-3-yl)-N-ethyl-1,2,4-benzotriazin-3-amine (CID 103204718) is N-(azetidin-3-yl)-N-ethyl-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-(azetidin-3-yl)-N-ethyl-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-(azetidin-3-yl)-N-ethyl-1,2,4-benzotriazin-3-amine is CCN(c1nnc2ccccc2n1)C1CNC1.
What is the InChIKey of N-(azetidin-3-yl)-N-ethyl-1,2,4-benzotriazin-3-amine?
The InChIKey is BKLRVGLAPJKPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5/c1-2-17(9-7-13-8-9)12-14-10-5-3-4-6-11(10)15-16-12/h3-6,9,13H,2,7-8H2,1H3.
What are the key properties of N-(azetidin-3-yl)-N-ethyl-1,2,4-benzotriazin-3-amine?
N-(azetidin-3-yl)-N-ethyl-1,2,4-benzotriazin-3-amine has a molecular weight of 229.29 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-N-ethyl-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 103204718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).