methyl 2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propylsulfamoyl]acetate

C11H15N5O4S — CID 91813933

IUPACmethyl 2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propylsulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)NCCCc1cnc2ncnn2c1
InChIInChI=1S/C11H15N5O4S/c1-20-10(17)7-21(18,19)15-4-2-3-9-5-12-11-13-8-14-16(11)6-9/h5-6,8,15H,2-4,7H2,1H3
InChIKeyULKKUUZGDLIOBN-UHFFFAOYSA-N
MW313.34 g/mol
LogP-0.85
Rot. Bonds7

About methyl 2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propylsulfamoyl]acetate

methyl 2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propylsulfamoyl]acetate (PubChem CID 91813933) has the molecular formula C11H15N5O4S and a molecular weight of 313.34 g/mol. Its IUPAC name is methyl 2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propylsulfamoyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propylsulfamoyl]acetate
PubChem CID91813933
Molecular FormulaC11H15N5O4S
Molecular Weight313.34 g/mol
Exact Mass313.08
IUPAC Namemethyl 2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propylsulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)NCCCc1cnc2ncnn2c1
InChIInChI=1S/C11H15N5O4S/c1-20-10(17)7-21(18,19)15-4-2-3-9-5-12-11-13-8-14-16(11)6-9/h5-6,8,15H,2-4,7H2,1H3
InChIKeyULKKUUZGDLIOBN-UHFFFAOYSA-N
XLogP-0.85
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-ol
CID 15578993
3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
CID 84772253
N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 91813926
3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide
CID 91813929
4-pyrrol-1-yl-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide
CID 91813872
4-cyano-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide
CID 91813795
5-fluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1-benzothiophene-2-carboxamide
CID 91813859
methyl 2-(2-phenylethylsulfamoyl)acetate
CID 121221492
methyl 2-(5-hydroxypentylsulfamoyl)acetate
CID 107319424
3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]carbamate
CID 122276911
methyl 2-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)acetate
CID 61456841
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172660296

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propylsulfamoyl]acetate?
The IUPAC name of methyl 2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propylsulfamoyl]acetate (CID 91813933) is methyl 2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propylsulfamoyl]acetate.
What is the SMILES notation for methyl 2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propylsulfamoyl]acetate?
The canonical SMILES for methyl 2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propylsulfamoyl]acetate is COC(=O)CS(=O)(=O)NCCCc1cnc2ncnn2c1.
What is the InChIKey of methyl 2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propylsulfamoyl]acetate?
The InChIKey is ULKKUUZGDLIOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4S/c1-20-10(17)7-21(18,19)15-4-2-3-9-5-12-11-13-8-14-16(11)6-9/h5-6,8,15H,2-4,7H2,1H3.
What are the key properties of methyl 2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propylsulfamoyl]acetate?
methyl 2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propylsulfamoyl]acetate has a molecular weight of 313.34 g/mol, XLogP of -0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propylsulfamoyl]acetate is sourced from PubChem (CID 91813933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).