6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one

C23H21F3N4O2 — CID 135872406

IUPAC6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)[nH]c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)18-7-3-4-15(12-18)13-20-27-22(32)19(28-29-20)8-9-21(31)30-11-10-16-5-1-2-6-17(16)14-30/h1-7,12H,8-11,13-14H2,(H,27,29,32)
InChIKeyRVUZOBISCMNDNQ-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.29
Rot. Bonds5

About 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one

6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135872406) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
PubChem CID135872406
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)[nH]c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)18-7-3-4-15(12-18)13-20-27-22(32)19(28-29-20)8-9-21(31)30-11-10-16-5-1-2-6-17(16)14-30/h1-7,12H,8-11,13-14H2,(H,27,29,32)
InChIKeyRVUZOBISCMNDNQ-UHFFFAOYSA-N
XLogP3.29
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
CID 135872403
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one
CID 135872230
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-5-one
CID 135871884
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
CID 7419858
1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 86859832
3-(4-but-3-enoxyphenyl)-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135868382
1-thiomorpholin-4-yl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-one
CID 25372606
3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135872395
N-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135460166
2-benzyl-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135490052
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 8871575
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 86938995

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one (CID 135872406) is 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one is O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)[nH]c1=O)N1CCc2ccccc2C1.
What is the InChIKey of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is RVUZOBISCMNDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c24-23(25,26)18-7-3-4-15(12-18)13-20-27-22(32)19(28-29-20)8-9-21(31)30-11-10-16-5-1-2-6-17(16)14-30/h1-7,12H,8-11,13-14H2,(H,27,29,32).
What are the key properties of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 442.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135872406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).