2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid

C10H11N5O3 — CID 115457672

IUPAC2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2ccc[nH]2)nn1
InChIInChI=1S/C10H11N5O3/c16-9(17)6-15-5-7(13-14-15)4-12-10(18)8-2-1-3-11-8/h1-3,5,11H,4,6H2,(H,12,18)(H,16,17)
InChIKeyMIXRHOMZVLZAFN-UHFFFAOYSA-N
MW249.23 g/mol
LogP-0.38
Rot. Bonds5

About 2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid

2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 115457672) has the molecular formula C10H11N5O3 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid
PubChem CID115457672
Molecular FormulaC10H11N5O3
Molecular Weight249.23 g/mol
Exact Mass249.09
IUPAC Name2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2ccc[nH]2)nn1
InChIInChI=1S/C10H11N5O3/c16-9(17)6-15-5-7(13-14-15)4-12-10(18)8-2-1-3-11-8/h1-3,5,11H,4,6H2,(H,12,18)(H,16,17)
InChIKeyMIXRHOMZVLZAFN-UHFFFAOYSA-N
XLogP-0.38
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457376
2-[4-[[(1-methylpyrrole-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313829
2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 114558604
2-[4-[[(6-oxo-1H-pyrazine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457504
2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457657
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375
2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
2-[4-(1H-pyrrole-2-carbonylamino)pyrazol-1-yl]acetic acid
CID 61018085
2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313813
2-[4-[[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457393
2-[4-[[(5-aminopyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458096
2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457385

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid (CID 115457672) is 2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)c2ccc[nH]2)nn1.
What is the InChIKey of 2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is MIXRHOMZVLZAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3/c16-9(17)6-15-5-7(13-14-15)4-12-10(18)8-2-1-3-11-8/h1-3,5,11H,4,6H2,(H,12,18)(H,16,17).
What are the key properties of 2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 249.23 g/mol, XLogP of -0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).