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

C17H17N5OS — CID 2587226

IUPAC1-(2,3-dihydroindol-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
SMILESCc1cc(C)n2nc(SCC(=O)N3CCc4ccccc43)nc2n1
InChIInChI=1S/C17H17N5OS/c1-11-9-12(2)22-16(18-11)19-17(20-22)24-10-15(23)21-8-7-13-5-3-4-6-14(13)21/h3-6,9H,7-8,10H2,1-2H3
InChIKeyMJBLNFHMMMERPS-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.42
Rot. Bonds3

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

1-(2,3-dihydroindol-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone (PubChem CID 2587226) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
PubChem CID2587226
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
SMILESCc1cc(C)n2nc(SCC(=O)N3CCc4ccccc43)nc2n1
InChIInChI=1S/C17H17N5OS/c1-11-9-12(2)22-16(18-11)19-17(20-22)24-10-15(23)21-8-7-13-5-3-4-6-14(13)21/h3-6,9H,7-8,10H2,1-2H3
InChIKeyMJBLNFHMMMERPS-UHFFFAOYSA-N
XLogP2.42
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone (CID 2587226) is 1-(2,3-dihydroindol-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone is Cc1cc(C)n2nc(SCC(=O)N3CCc4ccccc43)nc2n1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
The InChIKey is MJBLNFHMMMERPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-11-9-12(2)22-16(18-11)19-17(20-22)24-10-15(23)21-8-7-13-5-3-4-6-14(13)21/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone has a molecular weight of 339.42 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2587226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).