3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine

C16H21N5O2 — CID 112951460

IUPAC3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCCCCN(C)c1cnnc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H21N5O2/c1-3-4-7-21(2)15-10-18-20-16(19-15)17-9-12-5-6-13-14(8-12)23-11-22-13/h5-6,8,10H,3-4,7,9,11H2,1-2H3,(H,17,19,20)
InChIKeyHTRIJYVZMIDIPC-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.45
Rot. Bonds7

About 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine

3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 112951460) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine
PubChem CID112951460
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCCCCN(C)c1cnnc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H21N5O2/c1-3-4-7-21(2)15-10-18-20-16(19-15)17-9-12-5-6-13-14(8-12)23-11-22-13/h5-6,8,10H,3-4,7,9,11H2,1-2H3,(H,17,19,20)
InChIKeyHTRIJYVZMIDIPC-UHFFFAOYSA-N
XLogP2.45
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945434
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine
CID 112951455
5-N-butyl-3-N-(furan-2-ylmethyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112947400
N-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941832
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940489
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951448
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112951342
1-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946846
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine
CID 112939317
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112951454
N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112951520
5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112954244

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine (CID 112951460) is 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine is CCCCN(C)c1cnnc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is HTRIJYVZMIDIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-3-4-7-21(2)15-10-18-20-16(19-15)17-9-12-5-6-13-14(8-12)23-11-22-13/h5-6,8,10H,3-4,7,9,11H2,1-2H3,(H,17,19,20).
What are the key properties of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine?
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine has a molecular weight of 315.38 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).