methyl N-[2-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]carbamate

C13H12N6O5 — CID 112522812

IUPACmethyl N-[2-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cnn(CC(=O)n2c(=O)oc3c(N)cccc32)n1
InChIInChI=1S/C13H12N6O5/c1-23-12(21)16-9-5-15-18(17-9)6-10(20)19-8-4-2-3-7(14)11(8)24-13(19)22/h2-5H,6,14H2,1H3,(H,16,17,21)
InChIKeyXXZFNEUMCZBXIM-UHFFFAOYSA-N
MW332.28 g/mol
LogP0.29
Rot. Bonds3

About methyl N-[2-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]carbamate

methyl N-[2-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112522812) has the molecular formula C13H12N6O5 and a molecular weight of 332.28 g/mol. Its IUPAC name is methyl N-[2-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112522812
Molecular FormulaC13H12N6O5
Molecular Weight332.28 g/mol
Exact Mass332.09
IUPAC Namemethyl N-[2-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cnn(CC(=O)n2c(=O)oc3c(N)cccc32)n1
InChIInChI=1S/C13H12N6O5/c1-23-12(21)16-9-5-15-18(17-9)6-10(20)19-8-4-2-3-7(14)11(8)24-13(19)22/h2-5H,6,14H2,1H3,(H,16,17,21)
InChIKeyXXZFNEUMCZBXIM-UHFFFAOYSA-N
XLogP0.29
TPSA147.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112523150
ethyl N-[2-[2-(4-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112526365
N-[1-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]cyclopropanecarboxamide
CID 112522834
methyl N-[2-(2-morpholin-4-yl-2-oxoethyl)triazol-4-yl]carbamate
CID 112530564
N-[2-[2-(7-amino-2-methylindol-1-yl)-2-oxoethyl]triazol-4-yl]acetamide
CID 112526809
methyl N-[2-[2-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]triazol-4-yl]carbamate
CID 112529995
methyl N-[2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112524871
methyl N-[2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112520625
N-[2-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]acetamide
CID 112526659
methyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate
CID 112524310
methyl N-[2-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112531448
ethyl N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)triazol-4-yl]carbamate
CID 112530460

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of methyl N-[2-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]carbamate (CID 112522812) is methyl N-[2-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for methyl N-[2-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for methyl N-[2-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]carbamate is COC(=O)Nc1cnn(CC(=O)n2c(=O)oc3c(N)cccc32)n1.
What is the InChIKey of methyl N-[2-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is XXZFNEUMCZBXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O5/c1-23-12(21)16-9-5-15-18(17-9)6-10(20)19-8-4-2-3-7(14)11(8)24-13(19)22/h2-5H,6,14H2,1H3,(H,16,17,21).
What are the key properties of methyl N-[2-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]carbamate?
methyl N-[2-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 332.28 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112522812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).