4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide

C24H26N8O4S — CID 41245027

IUPAC4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccc(S(=O)(=O)N(C)C)cc5)CC4)ncnc32)c1
InChIInChI=1S/C24H26N8O4S/c1-29(2)37(34,35)20-9-7-17(8-10-20)24(33)31-13-11-30(12-14-31)22-21-23(26-16-25-22)32(28-27-21)18-5-4-6-19(15-18)36-3/h4-10,15-16H,11-14H2,1-3H3
InChIKeyVHUSKUZXSYKREP-UHFFFAOYSA-N
MW522.59 g/mol
LogP1.43
Rot. Bonds6

About 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide

4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 41245027) has the molecular formula C24H26N8O4S and a molecular weight of 522.59 g/mol. Its IUPAC name is 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID41245027
Molecular FormulaC24H26N8O4S
Molecular Weight522.59 g/mol
Exact Mass522.18
IUPAC Name4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccc(S(=O)(=O)N(C)C)cc5)CC4)ncnc32)c1
InChIInChI=1S/C24H26N8O4S/c1-29(2)37(34,35)20-9-7-17(8-10-20)24(33)31-13-11-30(12-14-31)22-21-23(26-16-25-22)32(28-27-21)18-5-4-6-19(15-18)36-3/h4-10,15-16H,11-14H2,1-3H3
InChIKeyVHUSKUZXSYKREP-UHFFFAOYSA-N
XLogP1.43
TPSA126.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41244926
[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 22585279
2-(4-methoxyphenyl)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41244986
[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 16804359
(4-ethoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 26844817
[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 41244400
2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 16811398
ethyl 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-4-oxobutanoate
CID 41245104
naphthalen-2-yl-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 42523067
[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41243999
7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine
CID 18588184
3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 41245660

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide (CID 41245027) is 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide is COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccc(S(=O)(=O)N(C)C)cc5)CC4)ncnc32)c1.
What is the InChIKey of 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is VHUSKUZXSYKREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O4S/c1-29(2)37(34,35)20-9-7-17(8-10-20)24(33)31-13-11-30(12-14-31)22-21-23(26-16-25-22)32(28-27-21)18-5-4-6-19(15-18)36-3/h4-10,15-16H,11-14H2,1-3H3.
What are the key properties of 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 522.59 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 41245027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).