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

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Related Compounds

CID 65928495
CID 65928495
CID 65934867
CID 65934867
CID 65935095
CID 65935095
CID 65936432
CID 65936432
CID 65938089
CID 65938089
CID 65938707
CID 65938707
CID 65940297
CID 65940297
CID 65940749
CID 65940749
CID 113931362
CID 113931362

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).