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

C19H19ClN4O4S — CID 127052026

IUPAC2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2N)cc(OC)c1OC
InChIInChI=1S/C19H19ClN4O4S/c1-26-15-8-12(9-16(27-2)17(15)28-3)18-22-23-19(24(18)21)29-10-14(25)11-4-6-13(20)7-5-11/h4-9H,10,21H2,1-3H3
InChIKeyAVZDSDVKJVSKSA-UHFFFAOYSA-N
MW434.91 g/mol
LogP3.31
Rot. Bonds8

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

2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (PubChem CID 127052026) has the molecular formula C19H19ClN4O4S and a molecular weight of 434.91 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
PubChem CID127052026
Molecular FormulaC19H19ClN4O4S
Molecular Weight434.91 g/mol
Exact Mass434.08
IUPAC Name2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2N)cc(OC)c1OC
InChIInChI=1S/C19H19ClN4O4S/c1-26-15-8-12(9-16(27-2)17(15)28-3)18-22-23-19(24(18)21)29-10-14(25)11-4-6-13(20)7-5-11/h4-9H,10,21H2,1-3H3
InChIKeyAVZDSDVKJVSKSA-UHFFFAOYSA-N
XLogP3.31
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (CID 127052026) is 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone is COc1cc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2N)cc(OC)c1OC.
What is the InChIKey of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The InChIKey is AVZDSDVKJVSKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4S/c1-26-15-8-12(9-16(27-2)17(15)28-3)18-22-23-19(24(18)21)29-10-14(25)11-4-6-13(20)7-5-11/h4-9H,10,21H2,1-3H3.
What are the key properties of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone has a molecular weight of 434.91 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 127052026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).