2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone

C19H22N6OS — CID 18554469

IUPAC2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1ccc(-n2nnc3c(SCC(=O)N4CCC(C)CC4)ncnc32)cc1
InChIInChI=1S/C19H22N6OS/c1-13-3-5-15(6-4-13)25-18-17(22-23-25)19(21-12-20-18)27-11-16(26)24-9-7-14(2)8-10-24/h3-6,12,14H,7-11H2,1-2H3
InChIKeyKBZOMNUUNIANKY-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.87
Rot. Bonds4

About 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone

2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 18554469) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID18554469
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1ccc(-n2nnc3c(SCC(=O)N4CCC(C)CC4)ncnc32)cc1
InChIInChI=1S/C19H22N6OS/c1-13-3-5-15(6-4-13)25-18-17(22-23-25)19(21-12-20-18)27-11-16(26)24-9-7-14(2)8-10-24/h3-6,12,14H,7-11H2,1-2H3
InChIKeyKBZOMNUUNIANKY-UHFFFAOYSA-N
XLogP2.87
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 7118874
1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1173306
2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7099247
1-(4-methylpiperidin-1-yl)-2-quinazolin-4-ylsulfanylethanone
CID 2378987
N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 7118896
ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
CID 7119004
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7274745
1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone
CID 43955127
(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163422
7-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine
CID 7118920
ethyl (2R)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163411
(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163426

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone (CID 18554469) is 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone is Cc1ccc(-n2nnc3c(SCC(=O)N4CCC(C)CC4)ncnc32)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is KBZOMNUUNIANKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-13-3-5-15(6-4-13)25-18-17(22-23-25)19(21-12-20-18)27-11-16(26)24-9-7-14(2)8-10-24/h3-6,12,14H,7-11H2,1-2H3.
What are the key properties of 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 382.49 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 18554469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).