2-[4-[(pyridin-3-ylcarbamoylamino)methyl]triazol-1-yl]acetic acid

C11H12N6O3 — CID 115458454

IUPAC2-[4-[(pyridin-3-ylcarbamoylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)Nc2cccnc2)nn1
InChIInChI=1S/C11H12N6O3/c18-10(19)7-17-6-9(15-16-17)5-13-11(20)14-8-2-1-3-12-4-8/h1-4,6H,5,7H2,(H,18,19)(H2,13,14,20)
InChIKeyZDAZINCBKDPIJJ-UHFFFAOYSA-N
MW276.26 g/mol
LogP0.08
Rot. Bonds5

About 2-[4-[(pyridin-3-ylcarbamoylamino)methyl]triazol-1-yl]acetic acid

2-[4-[(pyridin-3-ylcarbamoylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 115458454) has the molecular formula C11H12N6O3 and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-[4-[(pyridin-3-ylcarbamoylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(pyridin-3-ylcarbamoylamino)methyl]triazol-1-yl]acetic acid
PubChem CID115458454
Molecular FormulaC11H12N6O3
Molecular Weight276.26 g/mol
Exact Mass276.10
IUPAC Name2-[4-[(pyridin-3-ylcarbamoylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)Nc2cccnc2)nn1
InChIInChI=1S/C11H12N6O3/c18-10(19)7-17-6-9(15-16-17)5-13-11(20)14-8-2-1-3-12-4-8/h1-4,6H,5,7H2,(H,18,19)(H2,13,14,20)
InChIKeyZDAZINCBKDPIJJ-UHFFFAOYSA-N
XLogP0.08
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-pyridin-3-yl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
CID 121198111
2-[4-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457376
2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 113465860
3-(pyridin-3-ylcarbamoylamino)propanoic acid
CID 61187643
1-(4-methylphenyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
CID 121198151
2-[4-[(cyclobutylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458679
2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458611
2-[4-[(4-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457897
2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 115457672
2-[4-[[(1-methylpyrrole-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313829
2-(4-acetamidotriazol-1-yl)-N-pyridin-3-ylacetamide
CID 112524098
2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458494

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(pyridin-3-ylcarbamoylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(pyridin-3-ylcarbamoylamino)methyl]triazol-1-yl]acetic acid (CID 115458454) is 2-[4-[(pyridin-3-ylcarbamoylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(pyridin-3-ylcarbamoylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(pyridin-3-ylcarbamoylamino)methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)Nc2cccnc2)nn1.
What is the InChIKey of 2-[4-[(pyridin-3-ylcarbamoylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is ZDAZINCBKDPIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3/c18-10(19)7-17-6-9(15-16-17)5-13-11(20)14-8-2-1-3-12-4-8/h1-4,6H,5,7H2,(H,18,19)(H2,13,14,20).
What are the key properties of 2-[4-[(pyridin-3-ylcarbamoylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(pyridin-3-ylcarbamoylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 276.26 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(pyridin-3-ylcarbamoylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115458454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).