N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine

C16H21N5 — CID 112953258

IUPACN-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
SMILESCC(C)(C)Nc1cnnc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C16H21N5/c1-16(2,3)19-14-10-17-20-15(18-14)21-9-8-12-6-4-5-7-13(12)11-21/h4-7,10H,8-9,11H2,1-3H3,(H,18,19,20)
InChIKeyKRUIJFVEWJSIII-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.64
Rot. Bonds2

About N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine

N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine (PubChem CID 112953258) has the molecular formula C16H21N5 and a molecular weight of 283.38 g/mol. Its IUPAC name is N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound NameN-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
PubChem CID112953258
Molecular FormulaC16H21N5
Molecular Weight283.38 g/mol
Exact Mass283.18
IUPAC NameN-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
SMILESCC(C)(C)Nc1cnnc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C16H21N5/c1-16(2,3)19-14-10-17-20-15(18-14)21-9-8-12-6-4-5-7-13(12)11-21/h4-7,10H,8-9,11H2,1-3H3,(H,18,19,20)
InChIKeyKRUIJFVEWJSIII-UHFFFAOYSA-N
XLogP2.64
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine with MolForge

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylphenyl)-1,2,4-triazin-5-amine
CID 112953271
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine
CID 112952473
N-tert-butyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenylpyrimidin-4-amine
CID 112937475
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112953282
N-(4-bromo-3-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
CID 112953343
N-tert-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
CID 112873827
4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946711
2-[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 112942590
2-[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 112953240
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)pyrimidin-4-amine
CID 112883178
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]hydrazine
CID 46507574
[6-(tert-butylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109121833

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine?
The IUPAC name of N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine (CID 112953258) is N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine.
What is the SMILES notation for N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine?
The canonical SMILES for N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine is CC(C)(C)Nc1cnnc(N2CCc3ccccc3C2)n1.
What is the InChIKey of N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine?
The InChIKey is KRUIJFVEWJSIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5/c1-16(2,3)19-14-10-17-20-15(18-14)21-9-8-12-6-4-5-7-13(12)11-21/h4-7,10H,8-9,11H2,1-3H3,(H,18,19,20).
What are the key properties of N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine?
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine has a molecular weight of 283.38 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112953258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).