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

C15H19N5O2 — CID 112940489

IUPAC5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)CNc1nncc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H19N5O2/c1-10(2)6-17-15-19-14(8-18-20-15)16-7-11-3-4-12-13(5-11)22-9-21-12/h3-5,8,10H,6-7,9H2,1-2H3,(H2,16,17,19,20)
InChIKeyFJPDNPXWGYNNFK-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.28
Rot. Bonds6

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

5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112940489) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
PubChem CID112940489
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)CNc1nncc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H19N5O2/c1-10(2)6-17-15-19-14(8-18-20-15)16-7-11-3-4-12-13(5-11)22-9-21-12/h3-5,8,10H,6-7,9H2,1-2H3,(H2,16,17,19,20)
InChIKeyFJPDNPXWGYNNFK-UHFFFAOYSA-N
XLogP2.28
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-(1,3-benzodioxol-5-yl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940622
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-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
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951368
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112951406
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-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951357
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112951509
3-N-(1,3-benzodioxol-5-yl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951139
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951500
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112951437

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine (CID 112940489) is 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine is CC(C)CNc1nncc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is FJPDNPXWGYNNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-10(2)6-17-15-19-14(8-18-20-15)16-7-11-3-4-12-13(5-11)22-9-21-12/h3-5,8,10H,6-7,9H2,1-2H3,(H2,16,17,19,20).
What are the key properties of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine?
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 301.35 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 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-(2-methylpropyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).