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

C17H18N4O3S — CID 1249291

IUPAC1-(3,4-dimethoxyphenyl)-2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2cc(C)nc3nc(C)nn23)cc1OC
InChIInChI=1S/C17H18N4O3S/c1-10-7-16(21-17(18-10)19-11(2)20-21)25-9-13(22)12-5-6-14(23-3)15(8-12)24-4/h5-8H,9H2,1-4H3
InChIKeyBAGNOPUENPAVSE-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.73
Rot. Bonds6

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

1-(3,4-dimethoxyphenyl)-2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone (PubChem CID 1249291) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone
PubChem CID1249291
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2cc(C)nc3nc(C)nn23)cc1OC
InChIInChI=1S/C17H18N4O3S/c1-10-7-16(21-17(18-10)19-11(2)20-21)25-9-13(22)12-5-6-14(23-3)15(8-12)24-4/h5-8H,9H2,1-4H3
InChIKeyBAGNOPUENPAVSE-UHFFFAOYSA-N
XLogP2.73
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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

Launch Full Analysis

Related Compounds

1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 16582127
1-(2,5-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone
CID 134065184
1-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17467065
1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 62267156
1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 735700
1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 65134393
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6498166
1-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2623192
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135929202
4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 38966057
1-(3,4-dimethoxyphenyl)-2-[4,5-dimethyl-1-(4-methylanilino)imidazol-2-yl]sulfanylethanone
CID 72725172
1-(3,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 33297170

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone (CID 1249291) is 1-(3,4-dimethoxyphenyl)-2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2cc(C)nc3nc(C)nn23)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone?
The InChIKey is BAGNOPUENPAVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-10-7-16(21-17(18-10)19-11(2)20-21)25-9-13(22)12-5-6-14(23-3)15(8-12)24-4/h5-8H,9H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone?
1-(3,4-dimethoxyphenyl)-2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone has a molecular weight of 358.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone is sourced from PubChem (CID 1249291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).