2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

C20H22N6OS2 — CID 656065

IUPAC2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCCn1c(CSc2ncccn2)nnc1SCC(=O)N1c2ccccc2CC1C
InChIInChI=1S/C20H22N6OS2/c1-3-25-17(12-28-19-21-9-6-10-22-19)23-24-20(25)29-13-18(27)26-14(2)11-15-7-4-5-8-16(15)26/h4-10,14H,3,11-13H2,1-2H3
InChIKeyOMSQGHMGFWTXNF-UHFFFAOYSA-N
MW426.57 g/mol
LogP3.45
Rot. Bonds7

About 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 656065) has the molecular formula C20H22N6OS2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
PubChem CID656065
Molecular FormulaC20H22N6OS2
Molecular Weight426.57 g/mol
Exact Mass426.13
IUPAC Name2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCCn1c(CSc2ncccn2)nnc1SCC(=O)N1c2ccccc2CC1C
InChIInChI=1S/C20H22N6OS2/c1-3-25-17(12-28-19-21-9-6-10-22-19)23-24-20(25)29-13-18(27)26-14(2)11-15-7-4-5-8-16(15)26/h4-10,14H,3,11-13H2,1-2H3
InChIKeyOMSQGHMGFWTXNF-UHFFFAOYSA-N
XLogP3.45
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)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 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (CID 656065) is 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is CCn1c(CSc2ncccn2)nnc1SCC(=O)N1c2ccccc2CC1C.
What is the InChIKey of 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is OMSQGHMGFWTXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS2/c1-3-25-17(12-28-19-21-9-6-10-22-19)23-24-20(25)29-13-18(27)26-14(2)11-15-7-4-5-8-16(15)26/h4-10,14H,3,11-13H2,1-2H3.
What are the key properties of 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 426.57 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 656065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).