2-(1H-1,2,4-triazol-5-yl)hexanoic acid

C8H13N3O2 — CID 142767992

IUPAC2-(1H-1,2,4-triazol-5-yl)hexanoic acid
SMILESCCCCC(C(=O)O)c1ncn[nH]1
InChIInChI=1S/C8H13N3O2/c1-2-3-4-6(8(12)13)7-9-5-10-11-7/h5-6H,2-4H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyXVVACVKRUVHLPS-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.16
Rot. Bonds5

About 2-(1H-1,2,4-triazol-5-yl)hexanoic acid

2-(1H-1,2,4-triazol-5-yl)hexanoic acid (PubChem CID 142767992) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)hexanoic acid.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)hexanoic acid
PubChem CID142767992
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name2-(1H-1,2,4-triazol-5-yl)hexanoic acid
SMILESCCCCC(C(=O)O)c1ncn[nH]1
InChIInChI=1S/C8H13N3O2/c1-2-3-4-6(8(12)13)7-9-5-10-11-7/h5-6H,2-4H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyXVVACVKRUVHLPS-UHFFFAOYSA-N
XLogP1.16
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-1,2,4-triazol-5-yl)butanoic acid
CID 71650519
5-hexan-2-yl-1H-1,2,4-triazole
CID 122599049
1-(1H-1,2,4-triazol-5-yl)pentylurea
CID 175608881
1-(1H-1,2,4-triazol-5-yl)hexan-1-ol
CID 65362645
5-(3-ethylheptan-2-yl)-1H-1,2,4-triazole
CID 160535592
5-octadecan-2-yl-1H-1,2,4-triazole
CID 157179819
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]nonanamide
CID 103722955
(2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid
CID 107146183
3-(1H-1,2,4-triazol-5-yl)butanoic acid
CID 83389337
2-(2H-triazol-4-yl)octadecanoic acid
CID 175944152
2-(1H-imidazol-2-yl)pentanoic acid
CID 122588172
N-[(2R)-2-ethylhexyl]-1H-1,2,4-triazole-5-carboxamide
CID 2174349

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-yl)hexanoic acid?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)hexanoic acid (CID 142767992) is 2-(1H-1,2,4-triazol-5-yl)hexanoic acid.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)hexanoic acid?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)hexanoic acid is CCCCC(C(=O)O)c1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)hexanoic acid?
The InChIKey is XVVACVKRUVHLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-2-3-4-6(8(12)13)7-9-5-10-11-7/h5-6H,2-4H2,1H3,(H,12,13)(H,9,10,11).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)hexanoic acid?
2-(1H-1,2,4-triazol-5-yl)hexanoic acid has a molecular weight of 183.21 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-yl)hexanoic acid is sourced from PubChem (CID 142767992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).