7-chloro-5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine

C8H9ClN4O2S — CID 65428822

IUPAC7-chloro-5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1nc(Cl)cc2nnc(CS(C)(=O)=O)n12
InChIInChI=1S/C8H9ClN4O2S/c1-5-10-6(9)3-7-11-12-8(13(5)7)4-16(2,14)15/h3H,4H2,1-2H3
InChIKeyKWGRKRJCNUYXOO-UHFFFAOYSA-N
MW260.71 g/mol
LogP0.63
Rot. Bonds2

About 7-chloro-5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine

7-chloro-5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 65428822) has the molecular formula C8H9ClN4O2S and a molecular weight of 260.71 g/mol. Its IUPAC name is 7-chloro-5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name7-chloro-5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID65428822
Molecular FormulaC8H9ClN4O2S
Molecular Weight260.71 g/mol
Exact Mass260.01
IUPAC Name7-chloro-5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1nc(Cl)cc2nnc(CS(C)(=O)=O)n12
InChIInChI=1S/C8H9ClN4O2S/c1-5-10-6(9)3-7-11-12-8(13(5)7)4-16(2,14)15/h3H,4H2,1-2H3
InChIKeyKWGRKRJCNUYXOO-UHFFFAOYSA-N
XLogP0.63
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.71
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 7-chloro-5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine (CID 65428822) is 7-chloro-5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 7-chloro-5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 7-chloro-5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine is Cc1nc(Cl)cc2nnc(CS(C)(=O)=O)n12.
What is the InChIKey of 7-chloro-5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is KWGRKRJCNUYXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O2S/c1-5-10-6(9)3-7-11-12-8(13(5)7)4-16(2,14)15/h3H,4H2,1-2H3.
What are the key properties of 7-chloro-5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
7-chloro-5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 260.71 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 65428822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).