2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]acetic acid

C11H13N5O3 — CID 158120170

IUPAC2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]acetic acid
SMILESCN1C(=O)N2CC(n3cc(CC(=O)O)nn3)=CC1C2
InChIInChI=1S/C11H13N5O3/c1-14-8-3-9(6-15(5-8)11(14)19)16-4-7(12-13-16)2-10(17)18/h3-4,8H,2,5-6H2,1H3,(H,17,18)
InChIKeyOCQKOESKWCWCGP-UHFFFAOYSA-N
MW263.26 g/mol
LogP-0.50
Rot. Bonds3

About 2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]acetic acid

2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]acetic acid (PubChem CID 158120170) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is 2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]acetic acid
PubChem CID158120170
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]acetic acid
SMILESCN1C(=O)N2CC(n3cc(CC(=O)O)nn3)=CC1C2
InChIInChI=1S/C11H13N5O3/c1-14-8-3-9(6-15(5-8)11(14)19)16-4-7(12-13-16)2-10(17)18/h3-4,8H,2,5-6H2,1H3,(H,17,18)
InChIKeyOCQKOESKWCWCGP-UHFFFAOYSA-N
XLogP-0.50
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]acetic acid with MolForge

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Related Compounds

3-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]propanoic acid
CID 159654122
3-(4-ethyltriazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 158030201
6-hydroxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 160828648
1-(7-oxo-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazole-4-carboxamide
CID 142314344
[3-[4-(4-hydroxybutyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 158342933
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
tert-butyl N-[[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]methyl]carbamate
CID 157098587
2-[1-(1-methyl-2-oxopyrrolidin-3-yl)triazol-4-yl]acetic acid
CID 107461300
2-[1-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]acetic acid
CID 107461204
[3-[4-[2-amino-1-(methylamino)-2-oxoethyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 139329409
2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid
CID 107461319
2-[1-(4-fluorophenyl)triazol-4-yl]acetic acid
CID 83642133

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]acetic acid (CID 158120170) is 2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]acetic acid is CN1C(=O)N2CC(n3cc(CC(=O)O)nn3)=CC1C2.
What is the InChIKey of 2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]acetic acid?
The InChIKey is OCQKOESKWCWCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3/c1-14-8-3-9(6-15(5-8)11(14)19)16-4-7(12-13-16)2-10(17)18/h3-4,8H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]acetic acid?
2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]acetic acid has a molecular weight of 263.26 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)triazol-4-yl]acetic acid is sourced from PubChem (CID 158120170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).