2-[[2-(1H-1,2,4-triazole-5-carbonylamino)acetyl]amino]acetic acid

C7H9N5O4 — CID 63653985

IUPAC2-[[2-(1H-1,2,4-triazole-5-carbonylamino)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)c1ncn[nH]1
InChIInChI=1S/C7H9N5O4/c13-4(8-2-5(14)15)1-9-7(16)6-10-3-11-12-6/h3H,1-2H2,(H,8,13)(H,9,16)(H,14,15)(H,10,11,12)
InChIKeyLKGDEQZHPSNDOE-UHFFFAOYSA-N
MW227.18 g/mol
LogP-2.26
Rot. Bonds5

About 2-[[2-(1H-1,2,4-triazole-5-carbonylamino)acetyl]amino]acetic acid

2-[[2-(1H-1,2,4-triazole-5-carbonylamino)acetyl]amino]acetic acid (PubChem CID 63653985) has the molecular formula C7H9N5O4 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-[[2-(1H-1,2,4-triazole-5-carbonylamino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(1H-1,2,4-triazole-5-carbonylamino)acetyl]amino]acetic acid
PubChem CID63653985
Molecular FormulaC7H9N5O4
Molecular Weight227.18 g/mol
Exact Mass227.07
IUPAC Name2-[[2-(1H-1,2,4-triazole-5-carbonylamino)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)c1ncn[nH]1
InChIInChI=1S/C7H9N5O4/c13-4(8-2-5(14)15)1-9-7(16)6-10-3-11-12-6/h3H,1-2H2,(H,8,13)(H,9,16)(H,14,15)(H,10,11,12)
InChIKeyLKGDEQZHPSNDOE-UHFFFAOYSA-N
XLogP-2.26
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-2.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 115283347
N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 67183318
N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide
CID 115749138
N-(2-ethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749130
N-[(2R)-2-hydroxypropyl]-1H-1,2,4-triazole-5-carboxamide
CID 103886008
2-[[2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]acetyl]amino]acetic acid
CID 43465507
2-hydroxy-4-(1H-1,2,4-triazole-5-carbonylamino)butanoic acid
CID 107831797
N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749109
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1H-1,2,4-triazole-5-carboxamide
CID 115363144
N-(3-hydroxy-2,2-dimethylpropyl)-1H-1,2,4-triazole-5-carboxamide
CID 115283707
N-[2-[butan-2-yl(methyl)amino]ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 103822634
N-(5-methoxypentyl)-1H-1,2,4-triazole-5-carboxamide
CID 103824779

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-1,2,4-triazole-5-carbonylamino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(1H-1,2,4-triazole-5-carbonylamino)acetyl]amino]acetic acid (CID 63653985) is 2-[[2-(1H-1,2,4-triazole-5-carbonylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(1H-1,2,4-triazole-5-carbonylamino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(1H-1,2,4-triazole-5-carbonylamino)acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)c1ncn[nH]1.
What is the InChIKey of 2-[[2-(1H-1,2,4-triazole-5-carbonylamino)acetyl]amino]acetic acid?
The InChIKey is LKGDEQZHPSNDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O4/c13-4(8-2-5(14)15)1-9-7(16)6-10-3-11-12-6/h3H,1-2H2,(H,8,13)(H,9,16)(H,14,15)(H,10,11,12).
What are the key properties of 2-[[2-(1H-1,2,4-triazole-5-carbonylamino)acetyl]amino]acetic acid?
2-[[2-(1H-1,2,4-triazole-5-carbonylamino)acetyl]amino]acetic acid has a molecular weight of 227.18 g/mol, XLogP of -2.26, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-1,2,4-triazole-5-carbonylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 63653985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).