2-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-3,4-dihydro-1H-isoquinoline

C20H20N4 — CID 53156002

IUPAC2-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cccc(-c2nnc(C)c(N3CCc4ccccc4C3)n2)c1
InChIInChI=1S/C20H20N4/c1-14-6-5-9-17(12-14)19-21-20(15(2)22-23-19)24-11-10-16-7-3-4-8-18(16)13-24/h3-9,12H,10-11,13H2,1-2H3
InChIKeyVOFJXBHVKFUWLO-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.72
Rot. Bonds2

About 2-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-3,4-dihydro-1H-isoquinoline

2-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 53156002) has the molecular formula C20H20N4 and a molecular weight of 316.41 g/mol. Its IUPAC name is 2-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID53156002
Molecular FormulaC20H20N4
Molecular Weight316.41 g/mol
Exact Mass316.17
IUPAC Name2-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cccc(-c2nnc(C)c(N3CCc4ccccc4C3)n2)c1
InChIInChI=1S/C20H20N4/c1-14-6-5-9-17(12-14)19-21-20(15(2)22-23-19)24-11-10-16-7-3-4-8-18(16)13-24/h3-9,12H,10-11,13H2,1-2H3
InChIKeyVOFJXBHVKFUWLO-UHFFFAOYSA-N
XLogP3.72
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 13526624
CID 13526624
CID 13526625
CID 13526625
CID 2842253
CID 2842253
CID 3071197
CID 3071197
CID 6404618
CID 6404618
CID 53353232
CID 53353232
CID 53354728
CID 53354728
CID 6409931
CID 6409931
CID 6409950
CID 6409950
CID 6402465
CID 6402465
CID 6404615
CID 6404615
CID 6404621
CID 6404621

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-3,4-dihydro-1H-isoquinoline (CID 53156002) is 2-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-3,4-dihydro-1H-isoquinoline is Cc1cccc(-c2nnc(C)c(N3CCc4ccccc4C3)n2)c1.
What is the InChIKey of 2-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is VOFJXBHVKFUWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4/c1-14-6-5-9-17(12-14)19-21-20(15(2)22-23-19)24-11-10-16-7-3-4-8-18(16)13-24/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of 2-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-3,4-dihydro-1H-isoquinoline?
2-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 316.41 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 53156002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).