3-N-(1,2,4-benzotriazin-3-yl)-4-methoxybutane-1,3-diamine

C12H17N5O — CID 106154714

IUPAC3-N-(1,2,4-benzotriazin-3-yl)-4-methoxybutane-1,3-diamine
SMILESCOCC(CCN)Nc1nnc2ccccc2n1
InChIInChI=1S/C12H17N5O/c1-18-8-9(6-7-13)14-12-15-10-4-2-3-5-11(10)16-17-12/h2-5,9H,6-8,13H2,1H3,(H,14,15,17)
InChIKeyJFTOWBIGIUTODA-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.80
Rot. Bonds6

About 3-N-(1,2,4-benzotriazin-3-yl)-4-methoxybutane-1,3-diamine

3-N-(1,2,4-benzotriazin-3-yl)-4-methoxybutane-1,3-diamine (PubChem CID 106154714) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-N-(1,2,4-benzotriazin-3-yl)-4-methoxybutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(1,2,4-benzotriazin-3-yl)-4-methoxybutane-1,3-diamine
PubChem CID106154714
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name3-N-(1,2,4-benzotriazin-3-yl)-4-methoxybutane-1,3-diamine
SMILESCOCC(CCN)Nc1nnc2ccccc2n1
InChIInChI=1S/C12H17N5O/c1-18-8-9(6-7-13)14-12-15-10-4-2-3-5-11(10)16-17-12/h2-5,9H,6-8,13H2,1H3,(H,14,15,17)
InChIKeyJFTOWBIGIUTODA-UHFFFAOYSA-N
XLogP0.80
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-(1,2,4-benzotriazin-3-yl)-4-methoxybutane-1,3-diamine?
The IUPAC name of 3-N-(1,2,4-benzotriazin-3-yl)-4-methoxybutane-1,3-diamine (CID 106154714) is 3-N-(1,2,4-benzotriazin-3-yl)-4-methoxybutane-1,3-diamine.
What is the SMILES notation for 3-N-(1,2,4-benzotriazin-3-yl)-4-methoxybutane-1,3-diamine?
The canonical SMILES for 3-N-(1,2,4-benzotriazin-3-yl)-4-methoxybutane-1,3-diamine is COCC(CCN)Nc1nnc2ccccc2n1.
What is the InChIKey of 3-N-(1,2,4-benzotriazin-3-yl)-4-methoxybutane-1,3-diamine?
The InChIKey is JFTOWBIGIUTODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-18-8-9(6-7-13)14-12-15-10-4-2-3-5-11(10)16-17-12/h2-5,9H,6-8,13H2,1H3,(H,14,15,17).
What are the key properties of 3-N-(1,2,4-benzotriazin-3-yl)-4-methoxybutane-1,3-diamine?
3-N-(1,2,4-benzotriazin-3-yl)-4-methoxybutane-1,3-diamine has a molecular weight of 247.30 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,2,4-benzotriazin-3-yl)-4-methoxybutane-1,3-diamine is sourced from PubChem (CID 106154714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).