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

C12H17N5 — CID 103205235

IUPAC3-N-(1,2,4-benzotriazin-3-yl)-3-methylbutane-1,3-diamine
SMILESCC(C)(CCN)Nc1nnc2ccccc2n1
InChIInChI=1S/C12H17N5/c1-12(2,7-8-13)15-11-14-9-5-3-4-6-10(9)16-17-11/h3-6H,7-8,13H2,1-2H3,(H,14,15,17)
InChIKeyIHONOLFLLCMSDS-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.56
Rot. Bonds4

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

3-N-(1,2,4-benzotriazin-3-yl)-3-methylbutane-1,3-diamine (PubChem CID 103205235) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-N-(1,2,4-benzotriazin-3-yl)-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(1,2,4-benzotriazin-3-yl)-3-methylbutane-1,3-diamine
PubChem CID103205235
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name3-N-(1,2,4-benzotriazin-3-yl)-3-methylbutane-1,3-diamine
SMILESCC(C)(CCN)Nc1nnc2ccccc2n1
InChIInChI=1S/C12H17N5/c1-12(2,7-8-13)15-11-14-9-5-3-4-6-10(9)16-17-11/h3-6H,7-8,13H2,1-2H3,(H,14,15,17)
InChIKeyIHONOLFLLCMSDS-UHFFFAOYSA-N
XLogP1.56
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(1,2,4-benzotriazin-3-yl)-3-methylbutane-1,3-diamine?
The IUPAC name of 3-N-(1,2,4-benzotriazin-3-yl)-3-methylbutane-1,3-diamine (CID 103205235) is 3-N-(1,2,4-benzotriazin-3-yl)-3-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-(1,2,4-benzotriazin-3-yl)-3-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-(1,2,4-benzotriazin-3-yl)-3-methylbutane-1,3-diamine is CC(C)(CCN)Nc1nnc2ccccc2n1.
What is the InChIKey of 3-N-(1,2,4-benzotriazin-3-yl)-3-methylbutane-1,3-diamine?
The InChIKey is IHONOLFLLCMSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-12(2,7-8-13)15-11-14-9-5-3-4-6-10(9)16-17-11/h3-6H,7-8,13H2,1-2H3,(H,14,15,17).
What are the key properties of 3-N-(1,2,4-benzotriazin-3-yl)-3-methylbutane-1,3-diamine?
3-N-(1,2,4-benzotriazin-3-yl)-3-methylbutane-1,3-diamine has a molecular weight of 231.30 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,2,4-benzotriazin-3-yl)-3-methylbutane-1,3-diamine is sourced from PubChem (CID 103205235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).