3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide

C19H19N7O5S — CID 11662521

IUPAC3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide
SMILESCOc1cc(-n2nnc3cnc(Nc4cccc(S(N)(=O)=O)c4)nc32)cc(OC)c1OC
InChIInChI=1S/C19H19N7O5S/c1-29-15-8-12(9-16(30-2)17(15)31-3)26-18-14(24-25-26)10-21-19(23-18)22-11-5-4-6-13(7-11)32(20,27)28/h4-10H,1-3H3,(H2,20,27,28)(H,21,22,23)
InChIKeyZONCZCGEFMJCAT-UHFFFAOYSA-N
MW457.47 g/mol
LogP1.63
Rot. Bonds7

About 3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide

3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide (PubChem CID 11662521) has the molecular formula C19H19N7O5S and a molecular weight of 457.47 g/mol. Its IUPAC name is 3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide
PubChem CID11662521
Molecular FormulaC19H19N7O5S
Molecular Weight457.47 g/mol
Exact Mass457.12
IUPAC Name3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide
SMILESCOc1cc(-n2nnc3cnc(Nc4cccc(S(N)(=O)=O)c4)nc32)cc(OC)c1OC
InChIInChI=1S/C19H19N7O5S/c1-29-15-8-12(9-16(30-2)17(15)31-3)26-18-14(24-25-26)10-21-19(23-18)22-11-5-4-6-13(7-11)32(20,27)28/h4-10H,1-3H3,(H2,20,27,28)(H,21,22,23)
InChIKeyZONCZCGEFMJCAT-UHFFFAOYSA-N
XLogP1.63
TPSA156.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

N-butyl-3-[5-(3,4,5-trimethoxyanilino)triazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide
CID 11540814
3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine
CID 70338594
3-[(5-methoxy-4-piperazin-1-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 171849376
3-[(5-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 153326122
3-[[5-methoxy-4-[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 171849372
tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate
CID 153399490
(E)-3-[3-[[3-(3-methylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoic acid
CID 70338306
3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide
CID 174597300
3-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 71667332
2-[5-(1H-indazol-5-ylamino)triazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide
CID 11632859
3-(3-fluorophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine
CID 11372644
3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 59279658

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide (CID 11662521) is 3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide is COc1cc(-n2nnc3cnc(Nc4cccc(S(N)(=O)=O)c4)nc32)cc(OC)c1OC.
What is the InChIKey of 3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide?
The InChIKey is ZONCZCGEFMJCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O5S/c1-29-15-8-12(9-16(30-2)17(15)31-3)26-18-14(24-25-26)10-21-19(23-18)22-11-5-4-6-13(7-11)32(20,27)28/h4-10H,1-3H3,(H2,20,27,28)(H,21,22,23).
What are the key properties of 3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide?
3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide has a molecular weight of 457.47 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide is sourced from PubChem (CID 11662521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).