tert-butyl N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]carbamate

C17H20N6O4S — CID 59376722

IUPACtert-butyl N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-n2nnc3cnc(S(C)(=O)=O)nc32)c1
InChIInChI=1S/C17H20N6O4S/c1-17(2,3)27-16(24)19-9-11-6-5-7-12(8-11)23-14-13(21-22-23)10-18-15(20-14)28(4,25)26/h5-8,10H,9H2,1-4H3,(H,19,24)
InChIKeyVUERNMWXVWEPBW-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.64
Rot. Bonds4

About tert-butyl N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]carbamate

tert-butyl N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]carbamate (PubChem CID 59376722) has the molecular formula C17H20N6O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is tert-butyl N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]carbamate
PubChem CID59376722
Molecular FormulaC17H20N6O4S
Molecular Weight404.45 g/mol
Exact Mass404.13
IUPAC Nametert-butyl N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-n2nnc3cnc(S(C)(=O)=O)nc32)c1
InChIInChI=1S/C17H20N6O4S/c1-17(2,3)27-16(24)19-9-11-6-5-7-12(8-11)23-14-13(21-22-23)10-18-15(20-14)28(4,25)26/h5-8,10H,9H2,1-4H3,(H,19,24)
InChIKeyVUERNMWXVWEPBW-UHFFFAOYSA-N
XLogP1.64
TPSA128.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]carbamate (CID 59376722) is tert-butyl N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(-n2nnc3cnc(S(C)(=O)=O)nc32)c1.
What is the InChIKey of tert-butyl N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]carbamate?
The InChIKey is VUERNMWXVWEPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O4S/c1-17(2,3)27-16(24)19-9-11-6-5-7-12(8-11)23-14-13(21-22-23)10-18-15(20-14)28(4,25)26/h5-8,10H,9H2,1-4H3,(H,19,24).
What are the key properties of tert-butyl N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]carbamate?
tert-butyl N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]carbamate has a molecular weight of 404.45 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 59376722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).