N,N-diethylethanamine;(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamic acid

C13H24N6O5S — CID 138394729

IUPACN,N-diethylethanamine;(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamic acid
SMILESCCN(CC)CC.COc1cnc(OC)n2nc(NS(=O)(=O)O)nc12
InChIInChI=1S/C7H9N5O5S.C6H15N/c1-16-4-3-8-7(17-2)12-5(4)9-6(10-12)11-18(13,14)15;1-4-7(5-2)6-3/h3H,1-2H3,(H,10,11)(H,13,14,15);4-6H2,1-3H3
InChIKeySHUSOXOPNJJHFK-UHFFFAOYSA-N
MW376.44 g/mol
LogP0.70
Rot. Bonds7

About N,N-diethylethanamine;(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamic acid

N,N-diethylethanamine;(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamic acid (PubChem CID 138394729) has the molecular formula C13H24N6O5S and a molecular weight of 376.44 g/mol. Its IUPAC name is N,N-diethylethanamine;(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamic acid
PubChem CID138394729
Molecular FormulaC13H24N6O5S
Molecular Weight376.44 g/mol
Exact Mass376.15
IUPAC NameN,N-diethylethanamine;(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamic acid
SMILESCCN(CC)CC.COc1cnc(OC)n2nc(NS(=O)(=O)O)nc12
InChIInChI=1S/C7H9N5O5S.C6H15N/c1-16-4-3-8-7(17-2)12-5(4)9-6(10-12)11-18(13,14)15;1-4-7(5-2)6-3/h3H,1-2H3,(H,10,11)(H,13,14,15);4-6H2,1-3H3
InChIKeySHUSOXOPNJJHFK-UHFFFAOYSA-N
XLogP0.70
TPSA131.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamic acid?
The IUPAC name of N,N-diethylethanamine;(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamic acid (CID 138394729) is N,N-diethylethanamine;(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamic acid.
What is the SMILES notation for N,N-diethylethanamine;(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamic acid?
The canonical SMILES for N,N-diethylethanamine;(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamic acid is CCN(CC)CC.COc1cnc(OC)n2nc(NS(=O)(=O)O)nc12.
What is the InChIKey of N,N-diethylethanamine;(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamic acid?
The InChIKey is SHUSOXOPNJJHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O5S.C6H15N/c1-16-4-3-8-7(17-2)12-5(4)9-6(10-12)11-18(13,14)15;1-4-7(5-2)6-3/h3H,1-2H3,(H,10,11)(H,13,14,15);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamic acid?
N,N-diethylethanamine;(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamic acid has a molecular weight of 376.44 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamic acid is sourced from PubChem (CID 138394729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).