5-chloro-3-(4-methylsulfinylphenyl)triazolo[4,5-d]pyrimidine

C11H8ClN5OS — CID 90397966

IUPAC5-chloro-3-(4-methylsulfinylphenyl)triazolo[4,5-d]pyrimidine
SMILESCS(=O)c1ccc(-n2nnc3cnc(Cl)nc32)cc1
InChIInChI=1S/C11H8ClN5OS/c1-19(18)8-4-2-7(3-5-8)17-10-9(15-16-17)6-13-11(12)14-10/h2-6H,1H3
InChIKeyIOXXTSHSTISAFO-UHFFFAOYSA-N
MW293.74 g/mol
LogP1.60
Rot. Bonds2

About 5-chloro-3-(4-methylsulfinylphenyl)triazolo[4,5-d]pyrimidine

5-chloro-3-(4-methylsulfinylphenyl)triazolo[4,5-d]pyrimidine (PubChem CID 90397966) has the molecular formula C11H8ClN5OS and a molecular weight of 293.74 g/mol. Its IUPAC name is 5-chloro-3-(4-methylsulfinylphenyl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-chloro-3-(4-methylsulfinylphenyl)triazolo[4,5-d]pyrimidine
PubChem CID90397966
Molecular FormulaC11H8ClN5OS
Molecular Weight293.74 g/mol
Exact Mass293.01
IUPAC Name5-chloro-3-(4-methylsulfinylphenyl)triazolo[4,5-d]pyrimidine
SMILESCS(=O)c1ccc(-n2nnc3cnc(Cl)nc32)cc1
InChIInChI=1S/C11H8ClN5OS/c1-19(18)8-4-2-7(3-5-8)17-10-9(15-16-17)6-13-11(12)14-10/h2-6H,1H3
InChIKeyIOXXTSHSTISAFO-UHFFFAOYSA-N
XLogP1.60
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine
CID 90389706
5-chloro-3-phenyltriazolo[4,5-d]pyrimidine
CID 14006342
(3R)-1-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenyl]pyrrolidin-3-ol
CID 90397849
5-methyl-3-phenyltriazolo[4,5-d]pyrimidine
CID 14006330
2-chloro-8-methyl-9-phenylpurine
CID 150775860
3-phenyltriazolo[4,5-d]pyrimidine-5-carbonitrile
CID 23258943
N-cyclopropyl-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 86279715
3-(2,3-dihydro-1H-inden-5-yl)-5-methyltriazolo[4,5-d]pyrimidine
CID 143261620
carbamic acid;N-cyclohexyl-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 129094343
N-cyclopentyl-3-[4-(6-methyl-3-pyridinyl)phenyl]triazolo[4,5-d]pyrimidin-5-amine
CID 129109006
3-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 71667332
tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;4-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenoxy]butanoic acid;4-[4-[5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid
CID 160878639

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(4-methylsulfinylphenyl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-chloro-3-(4-methylsulfinylphenyl)triazolo[4,5-d]pyrimidine (CID 90397966) is 5-chloro-3-(4-methylsulfinylphenyl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-chloro-3-(4-methylsulfinylphenyl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-chloro-3-(4-methylsulfinylphenyl)triazolo[4,5-d]pyrimidine is CS(=O)c1ccc(-n2nnc3cnc(Cl)nc32)cc1.
What is the InChIKey of 5-chloro-3-(4-methylsulfinylphenyl)triazolo[4,5-d]pyrimidine?
The InChIKey is IOXXTSHSTISAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5OS/c1-19(18)8-4-2-7(3-5-8)17-10-9(15-16-17)6-13-11(12)14-10/h2-6H,1H3.
What are the key properties of 5-chloro-3-(4-methylsulfinylphenyl)triazolo[4,5-d]pyrimidine?
5-chloro-3-(4-methylsulfinylphenyl)triazolo[4,5-d]pyrimidine has a molecular weight of 293.74 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(4-methylsulfinylphenyl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 90397966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).