1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol

C18H26N4O2 — CID 131924613

IUPAC1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol
SMILESCCC(O)Cn1nc(COC)nc1CN1CCc2ccccc2C1
InChIInChI=1S/C18H26N4O2/c1-3-16(23)11-22-18(19-17(20-22)13-24-2)12-21-9-8-14-6-4-5-7-15(14)10-21/h4-7,16,23H,3,8-13H2,1-2H3
InChIKeyBQJLPRGFCPHVBK-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.75
Rot. Bonds7

About 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol

1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol (PubChem CID 131924613) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol
PubChem CID131924613
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol
SMILESCCC(O)Cn1nc(COC)nc1CN1CCc2ccccc2C1
InChIInChI=1S/C18H26N4O2/c1-3-16(23)11-22-18(19-17(20-22)13-24-2)12-21-9-8-14-6-4-5-7-15(14)10-21/h4-7,16,23H,3,8-13H2,1-2H3
InChIKeyBQJLPRGFCPHVBK-UHFFFAOYSA-N
XLogP1.75
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol with MolForge

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Related Compounds

1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 111427564
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 122244932
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 60885340
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1-ethylimidazol-2-yl)methoxy]propan-2-ol
CID 90335262
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrazol-1-ylpropan-2-ol
CID 94177110
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylimidazol-1-yl)propan-2-ol
CID 109411205
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840923
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 111106106
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925
1-(1-methoxypropan-2-yloxy)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-2-ol
CID 106992102

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol?
The IUPAC name of 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol (CID 131924613) is 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol.
What is the SMILES notation for 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol?
The canonical SMILES for 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol is CCC(O)Cn1nc(COC)nc1CN1CCc2ccccc2C1.
What is the InChIKey of 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol?
The InChIKey is BQJLPRGFCPHVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-3-16(23)11-22-18(19-17(20-22)13-24-2)12-21-9-8-14-6-4-5-7-15(14)10-21/h4-7,16,23H,3,8-13H2,1-2H3.
What are the key properties of 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol?
1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol has a molecular weight of 330.43 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol is sourced from PubChem (CID 131924613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).