2-benzylsulfanyl-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone

C23H22ClN7OS — CID 41244177

IUPAC2-benzylsulfanyl-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H22ClN7OS/c24-18-6-8-19(9-7-18)31-23-21(27-28-31)22(25-16-26-23)30-12-10-29(11-13-30)20(32)15-33-14-17-4-2-1-3-5-17/h1-9,16H,10-15H2
InChIKeyWNWRPHKHIIOZIA-UHFFFAOYSA-N
MW480.00 g/mol
LogP3.45
Rot. Bonds6

About 2-benzylsulfanyl-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone

2-benzylsulfanyl-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone (PubChem CID 41244177) has the molecular formula C23H22ClN7OS and a molecular weight of 480.00 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
PubChem CID41244177
Molecular FormulaC23H22ClN7OS
Molecular Weight480.00 g/mol
Exact Mass479.13
IUPAC Name2-benzylsulfanyl-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H22ClN7OS/c24-18-6-8-19(9-7-18)31-23-21(27-28-31)22(25-16-26-23)30-12-10-29(11-13-30)20(32)15-33-14-17-4-2-1-3-5-17/h1-9,16H,10-15H2
InChIKeyWNWRPHKHIIOZIA-UHFFFAOYSA-N
XLogP3.45
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.00
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-chlorophenoxy)-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41244139
2-(4-chlorophenyl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 22585306
1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone
CID 22585301
1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 26844796
1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 16811334
(4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099576
2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41243798
3-cyclopentyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
CID 26844732
3-cyclohexyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
CID 41232644
[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 41243977
4-chloro-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one
CID 42523153
(2,4-dichlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 16811322

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone (CID 41244177) is 2-benzylsulfanyl-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone is O=C(CSCc1ccccc1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone?
The InChIKey is WNWRPHKHIIOZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7OS/c24-18-6-8-19(9-7-18)31-23-21(27-28-31)22(25-16-26-23)30-12-10-29(11-13-30)20(32)15-33-14-17-4-2-1-3-5-17/h1-9,16H,10-15H2.
What are the key properties of 2-benzylsulfanyl-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone?
2-benzylsulfanyl-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone has a molecular weight of 480.00 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 41244177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).