2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid

C9H13N5O5 — CID 106240403

IUPAC2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid
SMILESNC(=O)COCCNC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C9H13N5O5/c10-7(15)5-19-2-1-11-9(18)6-3-14(13-12-6)4-8(16)17/h3H,1-2,4-5H2,(H2,10,15)(H,11,18)(H,16,17)
InChIKeyQUVNHYVABVFFOB-UHFFFAOYSA-N
MW271.23 g/mol
LogP-2.41
Rot. Bonds8

About 2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid

2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid (PubChem CID 106240403) has the molecular formula C9H13N5O5 and a molecular weight of 271.23 g/mol. Its IUPAC name is 2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid
PubChem CID106240403
Molecular FormulaC9H13N5O5
Molecular Weight271.23 g/mol
Exact Mass271.09
IUPAC Name2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid
SMILESNC(=O)COCCNC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C9H13N5O5/c10-7(15)5-19-2-1-11-9(18)6-3-14(13-12-6)4-8(16)17/h3H,1-2,4-5H2,(H2,10,15)(H,11,18)(H,16,17)
InChIKeyQUVNHYVABVFFOB-UHFFFAOYSA-N
XLogP-2.41
TPSA149.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-2.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-ethoxyethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288954
2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 66288366
2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid
CID 82944582
2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288158
2-[4-(2-cyclohexylethylcarbamoyl)triazol-1-yl]acetic acid
CID 66290825
2-[4-(2H-tetrazol-5-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288972
2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid
CID 106326770
2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66289594
2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 80689290
2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 79756022
2-[4-(1-methoxypropan-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290810
2-[4-[2-(oxolan-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 114131907

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid (CID 106240403) is 2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid is NC(=O)COCCNC(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid?
The InChIKey is QUVNHYVABVFFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O5/c10-7(15)5-19-2-1-11-9(18)6-3-14(13-12-6)4-8(16)17/h3H,1-2,4-5H2,(H2,10,15)(H,11,18)(H,16,17).
What are the key properties of 2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid?
2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid has a molecular weight of 271.23 g/mol, XLogP of -2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 106240403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).