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

C19H18BrN5 — CID 112953343

IUPACN-(4-bromo-3-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
SMILESCc1cc(Nc2cnnc(N3CCc4ccccc4C3)n2)ccc1Br
InChIInChI=1S/C19H18BrN5/c1-13-10-16(6-7-17(13)20)22-18-11-21-24-19(23-18)25-9-8-14-4-2-3-5-15(14)12-25/h2-7,10-11H,8-9,12H2,1H3,(H,22,23,24)
InChIKeyZKKCOJQBZBPOCT-UHFFFAOYSA-N
MW396.29 g/mol
LogP4.25
Rot. Bonds3

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

N-(4-bromo-3-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine (PubChem CID 112953343) has the molecular formula C19H18BrN5 and a molecular weight of 396.29 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
PubChem CID112953343
Molecular FormulaC19H18BrN5
Molecular Weight396.29 g/mol
Exact Mass395.07
IUPAC NameN-(4-bromo-3-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
SMILESCc1cc(Nc2cnnc(N3CCc4ccccc4C3)n2)ccc1Br
InChIInChI=1S/C19H18BrN5/c1-13-10-16(6-7-17(13)20)22-18-11-21-24-19(23-18)25-9-8-14-4-2-3-5-15(14)12-25/h2-7,10-11H,8-9,12H2,1H3,(H,22,23,24)
InChIKeyZKKCOJQBZBPOCT-UHFFFAOYSA-N
XLogP4.25
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2,3-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112953282
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethylphenyl)-6-methylpyrimidin-4-amine
CID 112920457
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
CID 112953258
5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963446
3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112955393
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine
CID 112952473
3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112957549
N-(3-methylphenyl)-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942079
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine
CID 112920508
N-(3-bromo-4-methylphenyl)-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112960744
N-(3-chloro-4-methylphenyl)-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942109

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine?
The IUPAC name of N-(4-bromo-3-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine (CID 112953343) is N-(4-bromo-3-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine is Cc1cc(Nc2cnnc(N3CCc4ccccc4C3)n2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine?
The InChIKey is ZKKCOJQBZBPOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5/c1-13-10-16(6-7-17(13)20)22-18-11-21-24-19(23-18)25-9-8-14-4-2-3-5-15(14)12-25/h2-7,10-11H,8-9,12H2,1H3,(H,22,23,24).
What are the key properties of N-(4-bromo-3-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine?
N-(4-bromo-3-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine has a molecular weight of 396.29 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112953343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).