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

C19H19ClN4O4 — CID 162649346

IUPAC2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone
SMILESCOc1cc(-c2nc(N)n(CC(=O)c3ccc(Cl)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C19H19ClN4O4/c1-26-15-8-12(9-16(27-2)17(15)28-3)18-22-19(21)24(23-18)10-14(25)11-4-6-13(20)7-5-11/h4-9H,10H2,1-3H3,(H2,21,22,23)
InChIKeyVAIGVSMUCIIMGW-UHFFFAOYSA-N
MW402.84 g/mol
LogP3.09
Rot. Bonds7

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

2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone (PubChem CID 162649346) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone
PubChem CID162649346
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC Name2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone
SMILESCOc1cc(-c2nc(N)n(CC(=O)c3ccc(Cl)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C19H19ClN4O4/c1-26-15-8-12(9-16(27-2)17(15)28-3)18-22-19(21)24(23-18)10-14(25)11-4-6-13(20)7-5-11/h4-9H,10H2,1-3H3,(H2,21,22,23)
InChIKeyVAIGVSMUCIIMGW-UHFFFAOYSA-N
XLogP3.09
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-chlorophenyl)ethanone?
The IUPAC name of 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone (CID 162649346) is 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone is COc1cc(-c2nc(N)n(CC(=O)c3ccc(Cl)cc3)n2)cc(OC)c1OC.
What is the InChIKey of 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone?
The InChIKey is VAIGVSMUCIIMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4/c1-26-15-8-12(9-16(27-2)17(15)28-3)18-22-19(21)24(23-18)10-14(25)11-4-6-13(20)7-5-11/h4-9H,10H2,1-3H3,(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-chlorophenyl)ethanone?
2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone has a molecular weight of 402.84 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-chlorophenyl)ethanone is sourced from PubChem (CID 162649346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).