1'-ethylspiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride

C10H17ClN4O2 — CID 166598368

IUPAC1'-ethylspiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride
SMILESCCN1CCC2(C1)Cn1c(n[nH]c1=O)CO2.Cl
InChIInChI=1S/C10H16N4O2.ClH/c1-2-13-4-3-10(6-13)7-14-8(5-16-10)11-12-9(14)15;/h2-7H2,1H3,(H,12,15);1H
InChIKeyMPWQHWWCQVSPPK-UHFFFAOYSA-N
MW260.72 g/mol
LogP-0.01
Rot. Bonds1

About 1'-ethylspiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride

1'-ethylspiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride (PubChem CID 166598368) has the molecular formula C10H17ClN4O2 and a molecular weight of 260.72 g/mol. Its IUPAC name is 1'-ethylspiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride.

Molecular Properties

Compound Name1'-ethylspiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride
PubChem CID166598368
Molecular FormulaC10H17ClN4O2
Molecular Weight260.72 g/mol
Exact Mass260.10
IUPAC Name1'-ethylspiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride
SMILESCCN1CCC2(C1)Cn1c(n[nH]c1=O)CO2.Cl
InChIInChI=1S/C10H16N4O2.ClH/c1-2-13-4-3-10(6-13)7-14-8(5-16-10)11-12-9(14)15;/h2-7H2,1H3,(H,12,15);1H
InChIKeyMPWQHWWCQVSPPK-UHFFFAOYSA-N
XLogP-0.01
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-ethylspiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride?
The IUPAC name of 1'-ethylspiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride (CID 166598368) is 1'-ethylspiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride.
What is the SMILES notation for 1'-ethylspiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride?
The canonical SMILES for 1'-ethylspiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride is CCN1CCC2(C1)Cn1c(n[nH]c1=O)CO2.Cl.
What is the InChIKey of 1'-ethylspiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride?
The InChIKey is MPWQHWWCQVSPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2.ClH/c1-2-13-4-3-10(6-13)7-14-8(5-16-10)11-12-9(14)15;/h2-7H2,1H3,(H,12,15);1H.
What are the key properties of 1'-ethylspiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride?
1'-ethylspiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride has a molecular weight of 260.72 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethylspiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one;hydrochloride is sourced from PubChem (CID 166598368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).