3-N-(2-propan-2-ylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine

C21H20N6 — CID 112964734

IUPAC3-N-(2-propan-2-ylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
SMILESCC(C)c1ccccc1Nc1nncc(Nc2cccc3cccnc23)n1
InChIInChI=1S/C21H20N6/c1-14(2)16-9-3-4-10-17(16)25-21-26-19(13-23-27-21)24-18-11-5-7-15-8-6-12-22-20(15)18/h3-14H,1-2H3,(H2,24,25,26,27)
InChIKeyOXHIYHWKTCSMAR-UHFFFAOYSA-N
MW356.43 g/mol
LogP5.03
Rot. Bonds5

About 3-N-(2-propan-2-ylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine

3-N-(2-propan-2-ylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine (PubChem CID 112964734) has the molecular formula C21H20N6 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-N-(2-propan-2-ylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-propan-2-ylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
PubChem CID112964734
Molecular FormulaC21H20N6
Molecular Weight356.43 g/mol
Exact Mass356.17
IUPAC Name3-N-(2-propan-2-ylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
SMILESCC(C)c1ccccc1Nc1nncc(Nc2cccc3cccnc23)n1
InChIInChI=1S/C21H20N6/c1-14(2)16-9-3-4-10-17(16)25-21-26-19(13-23-27-21)24-18-11-5-7-15-8-6-12-22-20(15)18/h3-14H,1-2H3,(H2,24,25,26,27)
InChIKeyOXHIYHWKTCSMAR-UHFFFAOYSA-N
XLogP5.03
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-N-(2-propan-2-ylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-(2-propan-2-yloxyphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112967833
5-N-(2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961753
3-N-quinolin-8-yl-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968165
5-N-(2,3-dichlorophenyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112969366
3-N-(2,5-dimethylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112963276
3-N-(3,5-dimethylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112963620
5-N-propan-2-yl-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112938796
5-N-quinolin-8-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964994
3-N-(4-methoxyphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112967432
5-N-(2,4-difluorophenyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112969359
3-N-(5-methyl-1,2-oxazol-3-yl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112969357
3-N-tert-butyl-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959041

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-propan-2-ylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-propan-2-ylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine (CID 112964734) is 3-N-(2-propan-2-ylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-propan-2-ylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-propan-2-ylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine is CC(C)c1ccccc1Nc1nncc(Nc2cccc3cccnc23)n1.
What is the InChIKey of 3-N-(2-propan-2-ylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine?
The InChIKey is OXHIYHWKTCSMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6/c1-14(2)16-9-3-4-10-17(16)25-21-26-19(13-23-27-21)24-18-11-5-7-15-8-6-12-22-20(15)18/h3-14H,1-2H3,(H2,24,25,26,27).
What are the key properties of 3-N-(2-propan-2-ylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine?
3-N-(2-propan-2-ylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine has a molecular weight of 356.43 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-propan-2-ylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).