2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone

C18H20N6OS — CID 18554330

IUPAC2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccccc1)N1CCCCC1
InChIInChI=1S/C18H20N6OS/c25-15(23-9-5-2-6-10-23)12-26-18-16-17(19-13-20-18)24(22-21-16)11-14-7-3-1-4-8-14/h1,3-4,7-8,13H,2,5-6,9-12H2
InChIKeySNFCODWSRWUQAB-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.37
Rot. Bonds5

About 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone

2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone (PubChem CID 18554330) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone
PubChem CID18554330
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Name2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccccc1)N1CCCCC1
InChIInChI=1S/C18H20N6OS/c25-15(23-9-5-2-6-10-23)12-26-18-16-17(19-13-20-18)24(22-21-16)11-14-7-3-1-4-8-14/h1,3-4,7-8,13H,2,5-6,9-12H2
InChIKeySNFCODWSRWUQAB-UHFFFAOYSA-N
XLogP2.37
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7118794
2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone
CID 7118843
1-(azepan-1-yl)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 7160700
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 7118874
1-(4-benzylpiperidin-1-yl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone
CID 43955127
ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate
CID 7160554
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 7118755
2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 17392960
N-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554449
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 7118771
1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 18554458
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 42248775

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone (CID 18554330) is 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone is O=C(CSc1ncnc2c1nnn2Cc1ccccc1)N1CCCCC1.
What is the InChIKey of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is SNFCODWSRWUQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c25-15(23-9-5-2-6-10-23)12-26-18-16-17(19-13-20-18)24(22-21-16)11-14-7-3-1-4-8-14/h1,3-4,7-8,13H,2,5-6,9-12H2.
What are the key properties of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone?
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 368.47 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 18554330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).