benzyl-[(2S,3S)-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid

C15H17N5O3 — CID 118379602

IUPACbenzyl-[(2S,3S)-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
SMILESCc1ncnn1C[C@@H]1NC(=O)[C@H]1N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H17N5O3/c1-10-16-9-17-20(10)8-12-13(14(21)18-12)19(15(22)23)7-11-5-3-2-4-6-11/h2-6,9,12-13H,7-8H2,1H3,(H,18,21)(H,22,23)/t12-,13-/m0/s1
InChIKeyCTWNLCKWDVHYEW-STQMWFEESA-N
MW315.33 g/mol
LogP0.63
Rot. Bonds5

About benzyl-[(2S,3S)-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid

benzyl-[(2S,3S)-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid (PubChem CID 118379602) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is benzyl-[(2S,3S)-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S,3S)-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
PubChem CID118379602
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Namebenzyl-[(2S,3S)-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
SMILESCc1ncnn1C[C@@H]1NC(=O)[C@H]1N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H17N5O3/c1-10-16-9-17-20(10)8-12-13(14(21)18-12)19(15(22)23)7-11-5-3-2-4-6-11/h2-6,9,12-13H,7-8H2,1H3,(H,18,21)(H,22,23)/t12-,13-/m0/s1
InChIKeyCTWNLCKWDVHYEW-STQMWFEESA-N
XLogP0.63
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl-[(2S,3S)-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid with MolForge

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Related Compounds

[(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid
CID 155563323
US10947226, Example 4
CID 139368149
2-acetamido-N-benzyl-2-(1H-1,2,4-triazol-5-yl)acetamide
CID 14978582
US10947226, Example 1
CID 139368143
US10947226, Example 3
CID 139368184
1-benzyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
CID 51092911
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide
CID 53547336
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-pentan-3-ylacetamide
CID 53548167
4-(azetidine-1-carbonyl)-2-methyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-1,5-dihydropyrazole-3-carboxamide
CID 165368452
2-(1-benzyl-3-oxo-2-piperazinyl)-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56884349
2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 70739369
2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 70747889

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S,3S)-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
The IUPAC name of benzyl-[(2S,3S)-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid (CID 118379602) is benzyl-[(2S,3S)-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid.
What is the SMILES notation for benzyl-[(2S,3S)-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
The canonical SMILES for benzyl-[(2S,3S)-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid is Cc1ncnn1C[C@@H]1NC(=O)[C@H]1N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[(2S,3S)-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
The InChIKey is CTWNLCKWDVHYEW-STQMWFEESA-N. The full InChI is InChI=1S/C15H17N5O3/c1-10-16-9-17-20(10)8-12-13(14(21)18-12)19(15(22)23)7-11-5-3-2-4-6-11/h2-6,9,12-13H,7-8H2,1H3,(H,18,21)(H,22,23)/t12-,13-/m0/s1.
What are the key properties of benzyl-[(2S,3S)-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
benzyl-[(2S,3S)-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid has a molecular weight of 315.33 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S,3S)-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid is sourced from PubChem (CID 118379602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).