[8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanone

C20H20N4O3 — CID 167755573

IUPAC[8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanone
SMILESCOc1ccccc1-c1n[nH]c(C(=O)N2CCc3cccc(CO)c3C2)n1
InChIInChI=1S/C20H20N4O3/c1-27-17-8-3-2-7-15(17)18-21-19(23-22-18)20(26)24-10-9-13-5-4-6-14(12-25)16(13)11-24/h2-8,25H,9-12H2,1H3,(H,21,22,23)
InChIKeyCQWDTOGVCXUZKU-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.17
Rot. Bonds4

About [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanone

[8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanone (PubChem CID 167755573) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanone.

Molecular Properties

Compound Name[8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanone
PubChem CID167755573
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name[8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanone
SMILESCOc1ccccc1-c1n[nH]c(C(=O)N2CCc3cccc(CO)c3C2)n1
InChIInChI=1S/C20H20N4O3/c1-27-17-8-3-2-7-15(17)18-21-19(23-22-18)20(26)24-10-9-13-5-4-6-14(12-25)16(13)11-24/h2-8,25H,9-12H2,1H3,(H,21,22,23)
InChIKeyCQWDTOGVCXUZKU-UHFFFAOYSA-N
XLogP2.17
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxy-5-methylphenyl)-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide
CID 132424091
N-ethyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 9976809
N-methyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 10361257
N,N-diethyl-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 10431315
3-[3-(2-ethoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide
CID 11232625
3-[4-fluoro-3-(2-propoxyphenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 11256298
3-[3-[2-[2-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 11293168
3-[3-(5-fluoro-2-propoxyphenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 11416515
3-[3-(2-butoxyphenyl)-4-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide
CID 59852668
3-[3-[2-[(2-fluoro-5-methylphenyl)methoxy]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 143049139
N,N-diethyl-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 145784235
3-(2-butoxy-4-fluoro-3-phenylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 174514937

Frequently Asked Questions

What is the IUPAC name of [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanone?
The IUPAC name of [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanone (CID 167755573) is [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanone.
What is the SMILES notation for [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanone?
The canonical SMILES for [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanone is COc1ccccc1-c1n[nH]c(C(=O)N2CCc3cccc(CO)c3C2)n1.
What is the InChIKey of [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanone?
The InChIKey is CQWDTOGVCXUZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-27-17-8-3-2-7-15(17)18-21-19(23-22-18)20(26)24-10-9-13-5-4-6-14(12-25)16(13)11-24/h2-8,25H,9-12H2,1H3,(H,21,22,23).
What are the key properties of [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanone?
[8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanone has a molecular weight of 364.41 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanone is sourced from PubChem (CID 167755573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).