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

C17H23N5O2 — CID 112951342

IUPAC5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
SMILESCCCN(CCC)c1nncc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H23N5O2/c1-3-7-22(8-4-2)17-20-16(11-19-21-17)18-10-13-5-6-14-15(9-13)24-12-23-14/h5-6,9,11H,3-4,7-8,10,12H2,1-2H3,(H,18,20,21)
InChIKeySVMAFSZBBMGLEO-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.84
Rot. Bonds8

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

5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine (PubChem CID 112951342) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
PubChem CID112951342
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
SMILESCCCN(CCC)c1nncc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H23N5O2/c1-3-7-22(8-4-2)17-20-16(11-19-21-17)18-10-13-5-6-14-15(9-13)24-12-23-14/h5-6,9,11H,3-4,7-8,10,12H2,1-2H3,(H,18,20,21)
InChIKeySVMAFSZBBMGLEO-UHFFFAOYSA-N
XLogP2.84
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-N-[(3,4-dimethoxyphenyl)methyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112956312
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940489
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-[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-(1,3-benzodioxol-5-ylmethyl)-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951368
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112951460
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951357
N-(1,3-benzodioxol-5-ylmethyl)-2-(dipropylamino)pyrimidine-5-carboxamide
CID 109258197
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112951454
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112951406
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112951395

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine (CID 112951342) is 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine is CCCN(CCC)c1nncc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine?
The InChIKey is SVMAFSZBBMGLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-3-7-22(8-4-2)17-20-16(11-19-21-17)18-10-13-5-6-14-15(9-13)24-12-23-14/h5-6,9,11H,3-4,7-8,10,12H2,1-2H3,(H,18,20,21).
What are the key properties of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine?
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine has a molecular weight of 329.40 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).