2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone

C23H22N6OS — CID 1434204

IUPAC2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
SMILESCc1nc(N)n2c(SCC(=O)N3CCc4ccccc43)nnc2c1Cc1ccccc1
InChIInChI=1S/C23H22N6OS/c1-15-18(13-16-7-3-2-4-8-16)21-26-27-23(29(21)22(24)25-15)31-14-20(30)28-12-11-17-9-5-6-10-19(17)28/h2-10H,11-14H2,1H3,(H2,24,25)
InChIKeyOOBHHFZPIWEDAZ-UHFFFAOYSA-N
MW430.54 g/mol
LogP3.29
Rot. Bonds5

About 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone

2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone (PubChem CID 1434204) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
PubChem CID1434204
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC Name2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
SMILESCc1nc(N)n2c(SCC(=O)N3CCc4ccccc43)nnc2c1Cc1ccccc1
InChIInChI=1S/C23H22N6OS/c1-15-18(13-16-7-3-2-4-8-16)21-26-27-23(29(21)22(24)25-15)31-14-20(30)28-12-11-17-9-5-6-10-19(17)28/h2-10H,11-14H2,1H3,(H2,24,25)
InChIKeyOOBHHFZPIWEDAZ-UHFFFAOYSA-N
XLogP3.29
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3227869
2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide
CID 1434095
8-benzyl-7-methyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 43817370
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 39757185
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 7250926
3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732111
3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 20899074
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 2448118
1-(2,3-dihydroindol-1-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7257775
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 16516737
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 2489380
2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 22576231

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone (CID 1434204) is 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone is Cc1nc(N)n2c(SCC(=O)N3CCc4ccccc43)nnc2c1Cc1ccccc1.
What is the InChIKey of 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The InChIKey is OOBHHFZPIWEDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS/c1-15-18(13-16-7-3-2-4-8-16)21-26-27-23(29(21)22(24)25-15)31-14-20(30)28-12-11-17-9-5-6-10-19(17)28/h2-10H,11-14H2,1H3,(H2,24,25).
What are the key properties of 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone has a molecular weight of 430.54 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 1434204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).