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

C18H23N5O2S — CID 2586980

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2nc3nc(C)cc(C)n3n2)c1C
InChIInChI=1S/C18H23N5O2S/c1-11-8-13(3)23-17(19-11)20-18(21-23)26-10-16(24)15-9-12(2)22(14(15)4)6-7-25-5/h8-9H,6-7,10H2,1-5H3
InChIKeyNHWSLAAEHHYVIC-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.78
Rot. Bonds7

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2586980) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2586980
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2nc3nc(C)cc(C)n3n2)c1C
InChIInChI=1S/C18H23N5O2S/c1-11-8-13(3)23-17(19-11)20-18(21-23)26-10-16(24)15-9-12(2)22(14(15)4)6-7-25-5/h8-9H,6-7,10H2,1-5H3
InChIKeyNHWSLAAEHHYVIC-UHFFFAOYSA-N
XLogP2.78
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[4-(2-Fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2088026
1-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3386810
2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethanone
CID 1194328
1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 2056741
2-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2084345
2-[(4-Ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2085296
1-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 2587123
1-[2,5-Dimethyl-1-(2-oxolanylmethyl)-3-pyrrolyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)thio]ethanone
CID 2998414
1-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2998640
1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2999781
1-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 3530266
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 9025266

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2586980) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is COCCn1c(C)cc(C(=O)CSc2nc3nc(C)cc(C)n3n2)c1C.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is NHWSLAAEHHYVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-11-8-13(3)23-17(19-11)20-18(21-23)26-10-16(24)15-9-12(2)22(14(15)4)6-7-25-5/h8-9H,6-7,10H2,1-5H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 373.48 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2586980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).