N-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]acetamide

C13H12N6O4 — CID 112523008

IUPACN-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]acetamide
SMILESCC(=O)Nc1cn(CC(=O)n2c(=O)oc3cc(N)ccc32)nn1
InChIInChI=1S/C13H12N6O4/c1-7(20)15-11-5-18(17-16-11)6-12(21)19-9-3-2-8(14)4-10(9)23-13(19)22/h2-5H,6,14H2,1H3,(H,15,20)
InChIKeyONYUSFKUTHCQNU-UHFFFAOYSA-N
MW316.28 g/mol
LogP0.07
Rot. Bonds3

About N-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]acetamide

N-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]acetamide (PubChem CID 112523008) has the molecular formula C13H12N6O4 and a molecular weight of 316.28 g/mol. Its IUPAC name is N-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]acetamide
PubChem CID112523008
Molecular FormulaC13H12N6O4
Molecular Weight316.28 g/mol
Exact Mass316.09
IUPAC NameN-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]acetamide
SMILESCC(=O)Nc1cn(CC(=O)n2c(=O)oc3cc(N)ccc32)nn1
InChIInChI=1S/C13H12N6O4/c1-7(20)15-11-5-18(17-16-11)6-12(21)19-9-3-2-8(14)4-10(9)23-13(19)22/h2-5H,6,14H2,1H3,(H,15,20)
InChIKeyONYUSFKUTHCQNU-UHFFFAOYSA-N
XLogP0.07
TPSA138.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112523020
N-[1-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]cyclopropanecarboxamide
CID 112522834
ethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112523760
N-[1-(aminomethyl)triazol-4-yl]acetamide
CID 129156156
6-amino-3-[2-methyl-3-(methylamino)propanoyl]-1,3-benzoxazol-2-one
CID 110838408
6-amino-3-[2-(2-fluorophenyl)acetyl]-1,3-benzoxazol-2-one
CID 110662109
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 6485818
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-N-ethylacetamide
CID 61307344
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)acetic acid
CID 61307519
6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one
CID 112522920
6-amino-3-(2,3-dimethylquinoxaline-6-carbonyl)-1,3-benzoxazol-2-one
CID 110662069
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-N-pentan-3-ylacetamide
CID 61489818

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]acetamide?
The IUPAC name of N-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]acetamide (CID 112523008) is N-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]acetamide.
What is the SMILES notation for N-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]acetamide?
The canonical SMILES for N-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]acetamide is CC(=O)Nc1cn(CC(=O)n2c(=O)oc3cc(N)ccc32)nn1.
What is the InChIKey of N-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]acetamide?
The InChIKey is ONYUSFKUTHCQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O4/c1-7(20)15-11-5-18(17-16-11)6-12(21)19-9-3-2-8(14)4-10(9)23-13(19)22/h2-5H,6,14H2,1H3,(H,15,20).
What are the key properties of N-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]acetamide?
N-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]acetamide has a molecular weight of 316.28 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]acetamide is sourced from PubChem (CID 112523008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).