1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one

C15H15N5OS — CID 110385647

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one
SMILESO=C(CCc1nn2cnnc2s1)N1CCc2ccccc2C1
InChIInChI=1S/C15H15N5OS/c21-14(6-5-13-18-20-10-16-17-15(20)22-13)19-8-7-11-3-1-2-4-12(11)9-19/h1-4,10H,5-9H2
InChIKeyCJEOFCMUZMEWSW-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.70
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one (PubChem CID 110385647) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one
PubChem CID110385647
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one
SMILESO=C(CCc1nn2cnnc2s1)N1CCc2ccccc2C1
InChIInChI=1S/C15H15N5OS/c21-14(6-5-13-18-20-10-16-17-15(20)22-13)19-8-7-11-3-1-2-4-12(11)9-19/h1-4,10H,5-9H2
InChIKeyCJEOFCMUZMEWSW-UHFFFAOYSA-N
XLogP1.70
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one
CID 110648365
3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110648366
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one
CID 135872230
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methyl-1,3-oxazol-4-yl)propan-1-one
CID 110679202
3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 11492360
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4806746
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one (CID 110385647) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one is O=C(CCc1nn2cnnc2s1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one?
The InChIKey is CJEOFCMUZMEWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c21-14(6-5-13-18-20-10-16-17-15(20)22-13)19-8-7-11-3-1-2-4-12(11)9-19/h1-4,10H,5-9H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one has a molecular weight of 313.39 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one is sourced from PubChem (CID 110385647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).