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

C19H19N5O2 — CID 112951357

IUPAC5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cccc(Nc2nncc(NCc3ccc4c(c3)OCO4)n2)c1C
InChIInChI=1S/C19H19N5O2/c1-12-4-3-5-15(13(12)2)22-19-23-18(10-21-24-19)20-9-14-6-7-16-17(8-14)26-11-25-16/h3-8,10H,9,11H2,1-2H3,(H2,20,22,23,24)
InChIKeyRSCOZLBNMPUBIX-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.57
Rot. Bonds5

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

5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112951357) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112951357
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cccc(Nc2nncc(NCc3ccc4c(c3)OCO4)n2)c1C
InChIInChI=1S/C19H19N5O2/c1-12-4-3-5-15(13(12)2)22-19-23-18(10-21-24-19)20-9-14-6-7-16-17(8-14)26-11-25-16/h3-8,10H,9,11H2,1-2H3,(H2,20,22,23,24)
InChIKeyRSCOZLBNMPUBIX-UHFFFAOYSA-N
XLogP3.57
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112951409
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112951406
3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952533
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-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940489
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112892685
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112951509
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-tert-butyl-1,2,4-triazine-3,5-diamine
CID 112951455
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112951395
3-N-(1,3-benzodioxol-5-yl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951139
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112951378

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112951357) is 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cccc(Nc2nncc(NCc3ccc4c(c3)OCO4)n2)c1C.
What is the InChIKey of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is RSCOZLBNMPUBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-12-4-3-5-15(13(12)2)22-19-23-18(10-21-24-19)20-9-14-6-7-16-17(8-14)26-11-25-16/h3-8,10H,9,11H2,1-2H3,(H2,20,22,23,24).
What are the key properties of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 349.39 g/mol, XLogP of 3.57, 5 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-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).