1-[2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

C11H13N5O2 — CID 136536594

IUPAC1-[2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(=O)N2CC(O)(C3CC3)C2)n1
InChIInChI=1S/C11H13N5O2/c12-3-9-13-7-16(14-9)4-10(17)15-5-11(18,6-15)8-1-2-8/h7-8,18H,1-2,4-6H2
InChIKeySLOCRMBBDAEPJQ-UHFFFAOYSA-N
MW247.26 g/mol
LogP-0.87
Rot. Bonds3

About 1-[2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

1-[2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 136536594) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-[2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID136536594
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name1-[2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(=O)N2CC(O)(C3CC3)C2)n1
InChIInChI=1S/C11H13N5O2/c12-3-9-13-7-16(14-9)4-10(17)15-5-11(18,6-15)8-1-2-8/h7-8,18H,1-2,4-6H2
InChIKeySLOCRMBBDAEPJQ-UHFFFAOYSA-N
XLogP-0.87
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 136536594) is 1-[2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CC(=O)N2CC(O)(C3CC3)C2)n1.
What is the InChIKey of 1-[2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is SLOCRMBBDAEPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c12-3-9-13-7-16(14-9)4-10(17)15-5-11(18,6-15)8-1-2-8/h7-8,18H,1-2,4-6H2.
What are the key properties of 1-[2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 247.26 g/mol, XLogP of -0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 136536594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).