4-(2-methylsulfonylethoxy)-1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole

C14H15N5O5S2 — CID 58542159

IUPAC4-(2-methylsulfonylethoxy)-1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole
SMILESCS(=O)(=O)CCOc1cccc2c1nnn2-c1ccnc(S(C)(=O)=O)n1
InChIInChI=1S/C14H15N5O5S2/c1-25(20,21)9-8-24-11-5-3-4-10-13(11)17-18-19(10)12-6-7-15-14(16-12)26(2,22)23/h3-7H,8-9H2,1-2H3
InChIKeyWRLMPMWTIILUQW-UHFFFAOYSA-N
MW397.44 g/mol
LogP0.04
Rot. Bonds6

About 4-(2-methylsulfonylethoxy)-1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole

4-(2-methylsulfonylethoxy)-1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole (PubChem CID 58542159) has the molecular formula C14H15N5O5S2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 4-(2-methylsulfonylethoxy)-1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole.

Molecular Properties

Compound Name4-(2-methylsulfonylethoxy)-1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole
PubChem CID58542159
Molecular FormulaC14H15N5O5S2
Molecular Weight397.44 g/mol
Exact Mass397.05
IUPAC Name4-(2-methylsulfonylethoxy)-1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole
SMILESCS(=O)(=O)CCOc1cccc2c1nnn2-c1ccnc(S(C)(=O)=O)n1
InChIInChI=1S/C14H15N5O5S2/c1-25(20,21)9-8-24-11-5-3-4-10-13(11)17-18-19(10)12-6-7-15-14(16-12)26(2,22)23/h3-7H,8-9H2,1-2H3
InChIKeyWRLMPMWTIILUQW-UHFFFAOYSA-N
XLogP0.04
TPSA134.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylethoxy)-1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole?
The IUPAC name of 4-(2-methylsulfonylethoxy)-1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole (CID 58542159) is 4-(2-methylsulfonylethoxy)-1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole.
What is the SMILES notation for 4-(2-methylsulfonylethoxy)-1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole?
The canonical SMILES for 4-(2-methylsulfonylethoxy)-1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole is CS(=O)(=O)CCOc1cccc2c1nnn2-c1ccnc(S(C)(=O)=O)n1.
What is the InChIKey of 4-(2-methylsulfonylethoxy)-1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole?
The InChIKey is WRLMPMWTIILUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O5S2/c1-25(20,21)9-8-24-11-5-3-4-10-13(11)17-18-19(10)12-6-7-15-14(16-12)26(2,22)23/h3-7H,8-9H2,1-2H3.
What are the key properties of 4-(2-methylsulfonylethoxy)-1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole?
4-(2-methylsulfonylethoxy)-1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole has a molecular weight of 397.44 g/mol, XLogP of 0.04, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylethoxy)-1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole is sourced from PubChem (CID 58542159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).