methyl 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-propylamino]acetate

C9H15BrN4O4S — CID 106467198

IUPACmethyl 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C9H15BrN4O4S/c1-4-5-14(6-7(15)18-3)19(16,17)9-8(10)11-12-13(9)2/h4-6H2,1-3H3
InChIKeyKSPQZUKZJKMRRD-UHFFFAOYSA-N
MW355.21 g/mol
LogP0.15
Rot. Bonds6

About methyl 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-propylamino]acetate

methyl 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-propylamino]acetate (PubChem CID 106467198) has the molecular formula C9H15BrN4O4S and a molecular weight of 355.21 g/mol. Its IUPAC name is methyl 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-propylamino]acetate
PubChem CID106467198
Molecular FormulaC9H15BrN4O4S
Molecular Weight355.21 g/mol
Exact Mass354.00
IUPAC Namemethyl 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C9H15BrN4O4S/c1-4-5-14(6-7(15)18-3)19(16,17)9-8(10)11-12-13(9)2/h4-6H2,1-3H3
InChIKeyKSPQZUKZJKMRRD-UHFFFAOYSA-N
XLogP0.15
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-propylamino]acetate?
The IUPAC name of methyl 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-propylamino]acetate (CID 106467198) is methyl 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-propylamino]acetate.
What is the SMILES notation for methyl 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-propylamino]acetate?
The canonical SMILES for methyl 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-propylamino]acetate is CCCN(CC(=O)OC)S(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of methyl 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-propylamino]acetate?
The InChIKey is KSPQZUKZJKMRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4O4S/c1-4-5-14(6-7(15)18-3)19(16,17)9-8(10)11-12-13(9)2/h4-6H2,1-3H3.
What are the key properties of methyl 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-propylamino]acetate?
methyl 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-propylamino]acetate has a molecular weight of 355.21 g/mol, XLogP of 0.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-propylamino]acetate is sourced from PubChem (CID 106467198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).