2-(2H-triazole-4-carbonylamino)hexanoic acid

C9H14N4O3 — CID 63283324

IUPAC2-(2H-triazole-4-carbonylamino)hexanoic acid
SMILESCCCCC(NC(=O)c1cn[nH]n1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-2-3-4-6(9(15)16)11-8(14)7-5-10-13-12-7/h5-6H,2-4H2,1H3,(H,11,14)(H,15,16)(H,10,12,13)
InChIKeyDMRHXYOPJUPGMO-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.18
Rot. Bonds6

About 2-(2H-triazole-4-carbonylamino)hexanoic acid

2-(2H-triazole-4-carbonylamino)hexanoic acid (PubChem CID 63283324) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-(2H-triazole-4-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name2-(2H-triazole-4-carbonylamino)hexanoic acid
PubChem CID63283324
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name2-(2H-triazole-4-carbonylamino)hexanoic acid
SMILESCCCCC(NC(=O)c1cn[nH]n1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-2-3-4-6(9(15)16)11-8(14)7-5-10-13-12-7/h5-6H,2-4H2,1H3,(H,11,14)(H,15,16)(H,10,12,13)
InChIKeyDMRHXYOPJUPGMO-UHFFFAOYSA-N
XLogP0.18
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-5-oxo-2-(2H-triazole-4-carbonylamino)pentanoic acid
CID 63283012
2-(pyrazine-2-carbonylamino)hexanoic acid
CID 43388148
2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]hexanoic acid
CID 43469889
3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid
CID 63283279
3-cyclohexyl-2-(2H-triazole-4-carbonylamino)propanoic acid
CID 114264473
(2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid
CID 104894234
(2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid
CID 120615508
(2S)-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]hexanoic acid
CID 107144499
(2S)-2-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]hexanoic acid
CID 120615270
N-[1-(ethylamino)-1-oxopropan-2-yl]-2H-triazole-4-carboxamide
CID 112732760
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]hexanoic acid
CID 104543694

Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazole-4-carbonylamino)hexanoic acid?
The IUPAC name of 2-(2H-triazole-4-carbonylamino)hexanoic acid (CID 63283324) is 2-(2H-triazole-4-carbonylamino)hexanoic acid.
What is the SMILES notation for 2-(2H-triazole-4-carbonylamino)hexanoic acid?
The canonical SMILES for 2-(2H-triazole-4-carbonylamino)hexanoic acid is CCCCC(NC(=O)c1cn[nH]n1)C(=O)O.
What is the InChIKey of 2-(2H-triazole-4-carbonylamino)hexanoic acid?
The InChIKey is DMRHXYOPJUPGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-2-3-4-6(9(15)16)11-8(14)7-5-10-13-12-7/h5-6H,2-4H2,1H3,(H,11,14)(H,15,16)(H,10,12,13).
What are the key properties of 2-(2H-triazole-4-carbonylamino)hexanoic acid?
2-(2H-triazole-4-carbonylamino)hexanoic acid has a molecular weight of 226.24 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazole-4-carbonylamino)hexanoic acid is sourced from PubChem (CID 63283324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).