[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone

C23H23N7OS — CID 41245557

IUPAC[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C23H23N7OS/c1-32-19-10-6-5-9-18(19)23(31)29-13-11-28(12-14-29)21-20-22(25-16-24-21)30(27-26-20)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3
InChIKeyAKFINRMPXPQEFS-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.95
Rot. Bonds5

About [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone

[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 41245557) has the molecular formula C23H23N7OS and a molecular weight of 445.55 g/mol. Its IUPAC name is [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID41245557
Molecular FormulaC23H23N7OS
Molecular Weight445.55 g/mol
Exact Mass445.17
IUPAC Name[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C23H23N7OS/c1-32-19-10-6-5-9-18(19)23(31)29-13-11-28(12-14-29)21-20-22(25-16-24-21)30(27-26-20)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3
InChIKeyAKFINRMPXPQEFS-UHFFFAOYSA-N
XLogP2.95
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 16811420
methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate
CID 41245580
(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 41245521
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41245461
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 41245466
(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 41245495
3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 1446155
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
CID 41245481
1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 41245499
1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one
CID 41245497
7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine
CID 26844974
(2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707478

Frequently Asked Questions

What is the IUPAC name of [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone (CID 41245557) is [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1.
What is the InChIKey of [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is AKFINRMPXPQEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7OS/c1-32-19-10-6-5-9-18(19)23(31)29-13-11-28(12-14-29)21-20-22(25-16-24-21)30(27-26-20)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3.
What are the key properties of [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone?
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 445.55 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 41245557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).