3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile

C19H16N6 — CID 112953224

IUPAC3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nncc(N3CCc4ccccc4C3)n2)c1
InChIInChI=1S/C19H16N6/c20-11-14-4-3-7-17(10-14)22-19-23-18(12-21-24-19)25-9-8-15-5-1-2-6-16(15)13-25/h1-7,10,12H,8-9,13H2,(H,22,23,24)
InChIKeyAFSLXUUPRLAXMT-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.05
Rot. Bonds3

About 3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile

3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112953224) has the molecular formula C19H16N6 and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112953224
Molecular FormulaC19H16N6
Molecular Weight328.38 g/mol
Exact Mass328.14
IUPAC Name3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nncc(N3CCc4ccccc4C3)n2)c1
InChIInChI=1S/C19H16N6/c20-11-14-4-3-7-17(10-14)22-19-23-18(12-21-24-19)25-9-8-15-5-1-2-6-16(15)13-25/h1-7,10,12H,8-9,13H2,(H,22,23,24)
InChIKeyAFSLXUUPRLAXMT-UHFFFAOYSA-N
XLogP3.05
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile with MolForge

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Related Compounds

3-[[5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112946298
3-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112957368
N-(3-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350735
N-(2,4-dichlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112953214
3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112899630
4-[[5-(2,3-dihydroindol-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112962656
N-(5-chloro-2-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112953161
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine
CID 112958841
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-propan-2-yloxyphenyl)-1,2,4-triazin-3-amine
CID 112953176
N-(5-chloro-2-methoxyphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112953167
N-[(4-chlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112950606
N-(4-chloro-2-methoxy-5-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112953220

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112953224) is 3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile is N#Cc1cccc(Nc2nncc(N3CCc4ccccc4C3)n2)c1.
What is the InChIKey of 3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is AFSLXUUPRLAXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6/c20-11-14-4-3-7-17(10-14)22-19-23-18(12-21-24-19)25-9-8-15-5-1-2-6-16(15)13-25/h1-7,10,12H,8-9,13H2,(H,22,23,24).
What are the key properties of 3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile?
3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile has a molecular weight of 328.38 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112953224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).