2-(1H-1,2,4-triazole-5-carbonylamino)hexanoic acid

C9H14N4O3 — CID 63654158

IUPAC2-(1H-1,2,4-triazole-5-carbonylamino)hexanoic acid
SMILESCCCCC(NC(=O)c1ncn[nH]1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-2-3-4-6(9(15)16)12-8(14)7-10-5-11-13-7/h5-6H,2-4H2,1H3,(H,12,14)(H,15,16)(H,10,11,13)
InChIKeyYZYDUFIWTPYXQB-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.18
Rot. Bonds6

About 2-(1H-1,2,4-triazole-5-carbonylamino)hexanoic acid

2-(1H-1,2,4-triazole-5-carbonylamino)hexanoic acid (PubChem CID 63654158) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazole-5-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name2-(1H-1,2,4-triazole-5-carbonylamino)hexanoic acid
PubChem CID63654158
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name2-(1H-1,2,4-triazole-5-carbonylamino)hexanoic acid
SMILESCCCCC(NC(=O)c1ncn[nH]1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-2-3-4-6(9(15)16)12-8(14)7-10-5-11-13-7/h5-6H,2-4H2,1H3,(H,12,14)(H,15,16)(H,10,11,13)
InChIKeyYZYDUFIWTPYXQB-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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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazole-5-carbonylamino)hexanoic acid?
The IUPAC name of 2-(1H-1,2,4-triazole-5-carbonylamino)hexanoic acid (CID 63654158) is 2-(1H-1,2,4-triazole-5-carbonylamino)hexanoic acid.
What is the SMILES notation for 2-(1H-1,2,4-triazole-5-carbonylamino)hexanoic acid?
The canonical SMILES for 2-(1H-1,2,4-triazole-5-carbonylamino)hexanoic acid is CCCCC(NC(=O)c1ncn[nH]1)C(=O)O.
What is the InChIKey of 2-(1H-1,2,4-triazole-5-carbonylamino)hexanoic acid?
The InChIKey is YZYDUFIWTPYXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-2-3-4-6(9(15)16)12-8(14)7-10-5-11-13-7/h5-6H,2-4H2,1H3,(H,12,14)(H,15,16)(H,10,11,13).
What are the key properties of 2-(1H-1,2,4-triazole-5-carbonylamino)hexanoic acid?
2-(1H-1,2,4-triazole-5-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-(1H-1,2,4-triazole-5-carbonylamino)hexanoic acid is sourced from PubChem (CID 63654158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).