2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C18H20N6O2S — CID 7099247

IUPAC2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccc(-n2nnc3c(SCC(=O)NC[C@H]4CCCO4)ncnc32)cc1
InChIInChI=1S/C18H20N6O2S/c1-12-4-6-13(7-5-12)24-17-16(22-23-24)18(21-11-20-17)27-10-15(25)19-9-14-3-2-8-26-14/h4-7,11,14H,2-3,8-10H2,1H3,(H,19,25)/t14-/m1/s1
InChIKeyFKTATLDZMUDZJI-CQSZACIVSA-N
MW384.47 g/mol
LogP1.91
Rot. Bonds6

About 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 7099247) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID7099247
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccc(-n2nnc3c(SCC(=O)NC[C@H]4CCCO4)ncnc32)cc1
InChIInChI=1S/C18H20N6O2S/c1-12-4-6-13(7-5-12)24-17-16(22-23-24)18(21-11-20-17)27-10-15(25)19-9-14-3-2-8-26-14/h4-7,11,14H,2-3,8-10H2,1H3,(H,19,25)/t14-/m1/s1
InChIKeyFKTATLDZMUDZJI-CQSZACIVSA-N
XLogP1.91
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4673523
2-[1-(4-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51894106
2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 18554469
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41105866
2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7080935
N-(2-methylphenyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 7163319
2-[[7-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 95394714
2-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41459678
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2610421
N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 7118932
2-[3-[(4-methylphenyl)methyl]quinoxalin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 92893166
2-(2-methylquinazolin-4-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7145707

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 7099247) is 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide is Cc1ccc(-n2nnc3c(SCC(=O)NC[C@H]4CCCO4)ncnc32)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is FKTATLDZMUDZJI-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-12-4-6-13(7-5-12)24-17-16(22-23-24)18(21-11-20-17)27-10-15(25)19-9-14-3-2-8-26-14/h4-7,11,14H,2-3,8-10H2,1H3,(H,19,25)/t14-/m1/s1.
What are the key properties of 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 384.47 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 7099247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).