2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-methoxyphenyl)ethanone

C20H22N4O5 — CID 162659980

IUPAC2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2nc(-c3cc(OC)c(OC)c(OC)c3)nc2N)cc1
InChIInChI=1S/C20H22N4O5/c1-26-14-7-5-12(6-8-14)15(25)11-24-20(21)22-19(23-24)13-9-16(27-2)18(29-4)17(10-13)28-3/h5-10H,11H2,1-4H3,(H2,21,22,23)
InChIKeyLQXXSZYZTJSKLN-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.44
Rot. Bonds8

About 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-methoxyphenyl)ethanone

2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-methoxyphenyl)ethanone (PubChem CID 162659980) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-methoxyphenyl)ethanone
PubChem CID162659980
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2nc(-c3cc(OC)c(OC)c(OC)c3)nc2N)cc1
InChIInChI=1S/C20H22N4O5/c1-26-14-7-5-12(6-8-14)15(25)11-24-20(21)22-19(23-24)13-9-16(27-2)18(29-4)17(10-13)28-3/h5-10H,11H2,1-4H3,(H2,21,22,23)
InChIKeyLQXXSZYZTJSKLN-UHFFFAOYSA-N
XLogP2.44
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-Amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 127048456
(5-Amino-3-p-tolyl-[1,2,4]triazol-1-yl)-(3,4-dimethoxy-phenyl)-methanone
CID 654458
1-(3,4-dimethoxybenzoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 975107
9-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3239342
9-(3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3245453
3-(4-methylphenyl)-1-(3,4,5-trimethoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 20898942
[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 145980835
2-[[4-Amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluoro-4-methylphenyl)ethanone
CID 162649468
N-(1-ethyl(1,2,3,4-tetraazol-5-yl))(3,4,5-trimethoxyphenyl)carboxamide
CID 925621
7-(4-Fluorophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135419142
9-(2,3-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3238390
9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3244836

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-methoxyphenyl)ethanone (CID 162659980) is 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)Cn2nc(-c3cc(OC)c(OC)c(OC)c3)nc2N)cc1.
What is the InChIKey of 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is LQXXSZYZTJSKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-26-14-7-5-12(6-8-14)15(25)11-24-20(21)22-19(23-24)13-9-16(27-2)18(29-4)17(10-13)28-3/h5-10H,11H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-methoxyphenyl)ethanone?
2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 398.42 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 162659980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).