3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine

C20H21N5O2 — CID 112965305

IUPAC3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)c1ccc(Nc2cnnc(Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H21N5O2/c1-20(2,3)13-4-6-14(7-5-13)22-18-11-21-25-19(24-18)23-15-8-9-16-17(10-15)27-12-26-16/h4-11H,12H2,1-3H3,(H2,22,23,24,25)
InChIKeyQTHLMCUHIZMMNG-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.39
Rot. Bonds4

About 3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine

3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112965305) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112965305
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)c1ccc(Nc2cnnc(Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H21N5O2/c1-20(2,3)13-4-6-14(7-5-13)22-18-11-21-25-19(24-18)23-15-8-9-16-17(10-15)27-12-26-16/h4-11H,12H2,1-3H3,(H2,22,23,24,25)
InChIKeyQTHLMCUHIZMMNG-UHFFFAOYSA-N
XLogP4.39
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961708
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-yl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940622
5-N-(1,3-benzodioxol-5-yl)-3-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966583
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967365
3-N-(4-tert-butylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965353
3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963483
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112951395
5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952755
3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine
CID 112940816
5-N-(4-tert-butylphenyl)-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962070
3-N-(1,3-benzodioxol-5-yl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951139

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine (CID 112965305) is 3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine is CC(C)(C)c1ccc(Nc2cnnc(Nc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is QTHLMCUHIZMMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-20(2,3)13-4-6-14(7-5-13)22-18-11-21-25-19(24-18)23-15-8-9-16-17(10-15)27-12-26-16/h4-11H,12H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 363.42 g/mol, XLogP of 4.39, 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-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112965305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).