1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid

C12H15N5O3 — CID 79309698

IUPAC1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCc1nc(CN2CC(n3cc(C(=O)O)nn3)C2)oc1C
InChIInChI=1S/C12H15N5O3/c1-7-8(2)20-11(13-7)6-16-3-9(4-16)17-5-10(12(18)19)14-15-17/h5,9H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyOOSRLCMFMUWIJS-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.64
Rot. Bonds4

About 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid

1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79309698) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79309698
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCc1nc(CN2CC(n3cc(C(=O)O)nn3)C2)oc1C
InChIInChI=1S/C12H15N5O3/c1-7-8(2)20-11(13-7)6-16-3-9(4-16)17-5-10(12(18)19)14-15-17/h5,9H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyOOSRLCMFMUWIJS-UHFFFAOYSA-N
XLogP0.64
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid (CID 79309698) is 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid is Cc1nc(CN2CC(n3cc(C(=O)O)nn3)C2)oc1C.
What is the InChIKey of 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is OOSRLCMFMUWIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-7-8(2)20-11(13-7)6-16-3-9(4-16)17-5-10(12(18)19)14-15-17/h5,9H,3-4,6H2,1-2H3,(H,18,19).
What are the key properties of 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79309698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).