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

C15H19N5O2 — CID 112951455

IUPAC3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)Nc1cnnc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H19N5O2/c1-15(2,3)19-13-8-17-20-14(18-13)16-7-10-4-5-11-12(6-10)22-9-21-11/h4-6,8H,7,9H2,1-3H3,(H2,16,18,19,20)
InChIKeyFWKDMFOLGIDXOP-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.42
Rot. Bonds4

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

3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine (PubChem CID 112951455) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine
PubChem CID112951455
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)Nc1cnnc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H19N5O2/c1-15(2,3)19-13-8-17-20-14(18-13)16-7-10-4-5-11-12(6-10)22-9-21-11/h4-6,8H,7,9H2,1-3H3,(H2,16,18,19,20)
InChIKeyFWKDMFOLGIDXOP-UHFFFAOYSA-N
XLogP2.42
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940489
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine
CID 112918790
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-cyclopropyl-1,2,4-triazine-3,5-diamine
CID 112939317
N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112951520
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112951454
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
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112951395
5-N-tert-butyl-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950065
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951357

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine (CID 112951455) is 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine is CC(C)(C)Nc1cnnc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine?
The InChIKey is FWKDMFOLGIDXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-15(2,3)19-13-8-17-20-14(18-13)16-7-10-4-5-11-12(6-10)22-9-21-11/h4-6,8H,7,9H2,1-3H3,(H2,16,18,19,20).
What are the key properties of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine?
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine has a molecular weight of 301.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 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-tert-butyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).