1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone

C18H20N4O2S — CID 2484532

IUPAC1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C18H20N4O2S/c1-5-24-16-7-6-14(13(4)23)9-15(16)10-25-18-20-17-19-11(2)8-12(3)22(17)21-18/h6-9H,5,10H2,1-4H3
InChIKeyUGHMHBCSIVVBHG-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.63
Rot. Bonds6

About 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone

1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone (PubChem CID 2484532) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
PubChem CID2484532
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C18H20N4O2S/c1-5-24-16-7-6-14(13(4)23)9-15(16)10-25-18-20-17-19-11(2)8-12(3)22(17)21-18/h6-9H,5,10H2,1-4H3
InChIKeyUGHMHBCSIVVBHG-UHFFFAOYSA-N
XLogP3.63
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone (CID 2484532) is 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone is CCOc1ccc(C(C)=O)cc1CSc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The InChIKey is UGHMHBCSIVVBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-5-24-16-7-6-14(13(4)23)9-15(16)10-25-18-20-17-19-11(2)8-12(3)22(17)21-18/h6-9H,5,10H2,1-4H3.
What are the key properties of 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone has a molecular weight of 356.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone is sourced from PubChem (CID 2484532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).