2-[[(2R,3S)-3-amino-4-oxoazetidin-2-yl]methyl]-4-methyl-1,2,4-triazol-3-one

C7H11N5O2 — CID 118380208

IUPAC2-[[(2R,3S)-3-amino-4-oxoazetidin-2-yl]methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(C[C@H]2NC(=O)[C@H]2N)c1=O
InChIInChI=1S/C7H11N5O2/c1-11-3-9-12(7(11)14)2-4-5(8)6(13)10-4/h3-5H,2,8H2,1H3,(H,10,13)/t4-,5+/m1/s1
InChIKeyPYALCVPSTKPPSV-UHNVWZDZSA-N
MW197.20 g/mol
LogP-2.59
Rot. Bonds2

About 2-[[(2R,3S)-3-amino-4-oxoazetidin-2-yl]methyl]-4-methyl-1,2,4-triazol-3-one

2-[[(2R,3S)-3-amino-4-oxoazetidin-2-yl]methyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 118380208) has the molecular formula C7H11N5O2 and a molecular weight of 197.20 g/mol. Its IUPAC name is 2-[[(2R,3S)-3-amino-4-oxoazetidin-2-yl]methyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[[(2R,3S)-3-amino-4-oxoazetidin-2-yl]methyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID118380208
Molecular FormulaC7H11N5O2
Molecular Weight197.20 g/mol
Exact Mass197.09
IUPAC Name2-[[(2R,3S)-3-amino-4-oxoazetidin-2-yl]methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(C[C@H]2NC(=O)[C@H]2N)c1=O
InChIInChI=1S/C7H11N5O2/c1-11-3-9-12(7(11)14)2-4-5(8)6(13)10-4/h3-5H,2,8H2,1H3,(H,10,13)/t4-,5+/m1/s1
InChIKeyPYALCVPSTKPPSV-UHNVWZDZSA-N
XLogP-2.59
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 5-2.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S)-3-amino-4-oxoazetidin-2-yl]methyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[[(2R,3S)-3-amino-4-oxoazetidin-2-yl]methyl]-4-methyl-1,2,4-triazol-3-one (CID 118380208) is 2-[[(2R,3S)-3-amino-4-oxoazetidin-2-yl]methyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[[(2R,3S)-3-amino-4-oxoazetidin-2-yl]methyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[[(2R,3S)-3-amino-4-oxoazetidin-2-yl]methyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(C[C@H]2NC(=O)[C@H]2N)c1=O.
What is the InChIKey of 2-[[(2R,3S)-3-amino-4-oxoazetidin-2-yl]methyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is PYALCVPSTKPPSV-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H11N5O2/c1-11-3-9-12(7(11)14)2-4-5(8)6(13)10-4/h3-5H,2,8H2,1H3,(H,10,13)/t4-,5+/m1/s1.
What are the key properties of 2-[[(2R,3S)-3-amino-4-oxoazetidin-2-yl]methyl]-4-methyl-1,2,4-triazol-3-one?
2-[[(2R,3S)-3-amino-4-oxoazetidin-2-yl]methyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 197.20 g/mol, XLogP of -2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S)-3-amino-4-oxoazetidin-2-yl]methyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 118380208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).