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

C22H20IN7O — CID 16811420

IUPAC[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-iodophenyl)methanone
SMILESO=C(c1ccccc1I)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C22H20IN7O/c23-18-9-5-4-8-17(18)22(31)29-12-10-28(11-13-29)20-19-21(25-15-24-20)30(27-26-19)14-16-6-2-1-3-7-16/h1-9,15H,10-14H2
InChIKeyOTLULYXWYACANP-UHFFFAOYSA-N
MW525.35 g/mol
LogP2.84
Rot. Bonds4

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

[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-iodophenyl)methanone (PubChem CID 16811420) has the molecular formula C22H20IN7O and a molecular weight of 525.35 g/mol. Its IUPAC name is [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-iodophenyl)methanone.

Molecular Properties

Compound Name[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-iodophenyl)methanone
PubChem CID16811420
Molecular FormulaC22H20IN7O
Molecular Weight525.35 g/mol
Exact Mass525.08
IUPAC Name[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-iodophenyl)methanone
SMILESO=C(c1ccccc1I)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C22H20IN7O/c23-18-9-5-4-8-17(18)22(31)29-12-10-28(11-13-29)20-19-21(25-15-24-20)30(27-26-19)14-16-6-2-1-3-7-16/h1-9,15H,10-14H2
InChIKeyOTLULYXWYACANP-UHFFFAOYSA-N
XLogP2.84
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 41245557
methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate
CID 41245580
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 41245466
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41245461
(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 41245495
(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 41245521
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
7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine
CID 26844974
1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one
CID 41245497
1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 41245499
(2-methylsulfonylphenyl)-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 26844747

Frequently Asked Questions

What is the IUPAC name of [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-iodophenyl)methanone?
The IUPAC name of [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-iodophenyl)methanone (CID 16811420) is [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-iodophenyl)methanone.
What is the SMILES notation for [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-iodophenyl)methanone?
The canonical SMILES for [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-iodophenyl)methanone is O=C(c1ccccc1I)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1.
What is the InChIKey of [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-iodophenyl)methanone?
The InChIKey is OTLULYXWYACANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20IN7O/c23-18-9-5-4-8-17(18)22(31)29-12-10-28(11-13-29)20-19-21(25-15-24-20)30(27-26-19)14-16-6-2-1-3-7-16/h1-9,15H,10-14H2.
What are the key properties of [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-iodophenyl)methanone?
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-iodophenyl)methanone has a molecular weight of 525.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-iodophenyl)methanone is sourced from PubChem (CID 16811420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).