ethane;6-(3-hydroxypropyl)-2H-[1,2,4]triazolo[3,4-a]isoquinolin-3-one

C15H19N3O2 — CID 90696336

IUPACethane;6-(3-hydroxypropyl)-2H-[1,2,4]triazolo[3,4-a]isoquinolin-3-one
SMILESCC.O=c1[nH]nc2c3ccccc3c(CCCO)cn12
InChIInChI=1S/C13H13N3O2.C2H6/c17-7-3-4-9-8-16-12(14-15-13(16)18)11-6-2-1-5-10(9)11;1-2/h1-2,5-6,8,17H,3-4,7H2,(H,15,18);1-2H3
InChIKeyWVHWOUXAXVBOPX-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.13
Rot. Bonds3

About ethane;6-(3-hydroxypropyl)-2H-[1,2,4]triazolo[3,4-a]isoquinolin-3-one

ethane;6-(3-hydroxypropyl)-2H-[1,2,4]triazolo[3,4-a]isoquinolin-3-one (PubChem CID 90696336) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethane;6-(3-hydroxypropyl)-2H-[1,2,4]triazolo[3,4-a]isoquinolin-3-one.

Molecular Properties

Compound Nameethane;6-(3-hydroxypropyl)-2H-[1,2,4]triazolo[3,4-a]isoquinolin-3-one
PubChem CID90696336
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethane;6-(3-hydroxypropyl)-2H-[1,2,4]triazolo[3,4-a]isoquinolin-3-one
SMILESCC.O=c1[nH]nc2c3ccccc3c(CCCO)cn12
InChIInChI=1S/C13H13N3O2.C2H6/c17-7-3-4-9-8-16-12(14-15-13(16)18)11-6-2-1-5-10(9)11;1-2/h1-2,5-6,8,17H,3-4,7H2,(H,15,18);1-2H3
InChIKeyWVHWOUXAXVBOPX-UHFFFAOYSA-N
XLogP2.13
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-tert-butyl-8-(naphthalen-1-ylmethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 69483446
3-naphthalen-1-ylpropan-1-ol
CID 14711518
6-methyl-2H-[1,2,4]triazolo[3,4-a]phthalazin-3-one
CID 13185782
2-[4-(3-hydroxypropyl)naphthalen-1-yl]acetaldehyde
CID 153490793
3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-5-one
CID 68658828
ethane;2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 162133291
3-quinolin-4-ylpropan-1-ol
CID 21218471
3-(1-ethyl-7-fluoroindol-3-yl)propan-1-ol
CID 83967143
6-phenyl-2H-[1,2,4]triazolo[3,4-a]phthalazin-3-one
CID 23875751
3-(3-methyl-1,2-benzoxazol-7-yl)propan-1-ol
CID 117282266
3-[2-(2,2-dimethylpropylamino)phenyl]propan-1-ol
CID 59833377
ethane;2-naphthalen-1-ylethanol
CID 145119048

Frequently Asked Questions

What is the IUPAC name of ethane;6-(3-hydroxypropyl)-2H-[1,2,4]triazolo[3,4-a]isoquinolin-3-one?
The IUPAC name of ethane;6-(3-hydroxypropyl)-2H-[1,2,4]triazolo[3,4-a]isoquinolin-3-one (CID 90696336) is ethane;6-(3-hydroxypropyl)-2H-[1,2,4]triazolo[3,4-a]isoquinolin-3-one.
What is the SMILES notation for ethane;6-(3-hydroxypropyl)-2H-[1,2,4]triazolo[3,4-a]isoquinolin-3-one?
The canonical SMILES for ethane;6-(3-hydroxypropyl)-2H-[1,2,4]triazolo[3,4-a]isoquinolin-3-one is CC.O=c1[nH]nc2c3ccccc3c(CCCO)cn12.
What is the InChIKey of ethane;6-(3-hydroxypropyl)-2H-[1,2,4]triazolo[3,4-a]isoquinolin-3-one?
The InChIKey is WVHWOUXAXVBOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2.C2H6/c17-7-3-4-9-8-16-12(14-15-13(16)18)11-6-2-1-5-10(9)11;1-2/h1-2,5-6,8,17H,3-4,7H2,(H,15,18);1-2H3.
What are the key properties of ethane;6-(3-hydroxypropyl)-2H-[1,2,4]triazolo[3,4-a]isoquinolin-3-one?
ethane;6-(3-hydroxypropyl)-2H-[1,2,4]triazolo[3,4-a]isoquinolin-3-one has a molecular weight of 273.34 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(3-hydroxypropyl)-2H-[1,2,4]triazolo[3,4-a]isoquinolin-3-one is sourced from PubChem (CID 90696336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).