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

C22H21N7O3S — CID 26844747

IUPAC(2-methylsulfonylphenyl)-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1
InChIInChI=1S/C22H21N7O3S/c1-33(31,32)18-10-6-5-9-17(18)22(30)28-13-11-27(12-14-28)20-19-21(24-15-23-20)29(26-25-19)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
InChIKeyFORIREYGUXDFLG-UHFFFAOYSA-N
MW463.52 g/mol
LogP1.58
Rot. Bonds4

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

(2-methylsulfonylphenyl)-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone (PubChem CID 26844747) has the molecular formula C22H21N7O3S and a molecular weight of 463.52 g/mol. Its IUPAC name is (2-methylsulfonylphenyl)-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfonylphenyl)-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
PubChem CID26844747
Molecular FormulaC22H21N7O3S
Molecular Weight463.52 g/mol
Exact Mass463.14
IUPAC Name(2-methylsulfonylphenyl)-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1
InChIInChI=1S/C22H21N7O3S/c1-33(31,32)18-10-6-5-9-17(18)22(30)28-13-11-27(12-14-28)20-19-21(24-15-23-20)29(26-25-19)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
InChIKeyFORIREYGUXDFLG-UHFFFAOYSA-N
XLogP1.58
TPSA114.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl] acetate
CID 42523097
7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844856
(2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 29270084
naphthalen-2-yl-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 42523067
(2-fluorophenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 26844824
(2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 16811315
N,N-dimethyl-4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-sulfonamide
CID 30680638
(2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 41244606
(2,4-dichlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 16811322
3-cyclopentyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
CID 26844732
[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41244926
(4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099576

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfonylphenyl)-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-methylsulfonylphenyl)-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone (CID 26844747) is (2-methylsulfonylphenyl)-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-methylsulfonylphenyl)-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-methylsulfonylphenyl)-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone is CS(=O)(=O)c1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1.
What is the InChIKey of (2-methylsulfonylphenyl)-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone?
The InChIKey is FORIREYGUXDFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3S/c1-33(31,32)18-10-6-5-9-17(18)22(30)28-13-11-27(12-14-28)20-19-21(24-15-23-20)29(26-25-19)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3.
What are the key properties of (2-methylsulfonylphenyl)-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone?
(2-methylsulfonylphenyl)-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone has a molecular weight of 463.52 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfonylphenyl)-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 26844747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).