1-(2,5-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone

C16H16N4O3S — CID 134065184

IUPAC1-(2,5-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2cc(C)nc3ncnn23)c1
InChIInChI=1S/C16H16N4O3S/c1-10-6-15(20-16(19-10)17-9-18-20)24-8-13(21)12-7-11(22-2)4-5-14(12)23-3/h4-7,9H,8H2,1-3H3
InChIKeyQGQTYKWRJZCLNT-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.42
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone

1-(2,5-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone (PubChem CID 134065184) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone
PubChem CID134065184
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2cc(C)nc3ncnn23)c1
InChIInChI=1S/C16H16N4O3S/c1-10-6-15(20-16(19-10)17-9-18-20)24-8-13(21)12-7-11(22-2)4-5-14(12)23-3/h4-7,9H,8H2,1-3H3
InChIKeyQGQTYKWRJZCLNT-UHFFFAOYSA-N
XLogP2.42
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone (CID 134065184) is 1-(2,5-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone is COc1ccc(OC)c(C(=O)CSc2cc(C)nc3ncnn23)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone?
The InChIKey is QGQTYKWRJZCLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-10-6-15(20-16(19-10)17-9-18-20)24-8-13(21)12-7-11(22-2)4-5-14(12)23-3/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone?
1-(2,5-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone has a molecular weight of 344.40 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone is sourced from PubChem (CID 134065184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).