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

C6H9N3O2 — CID 71650519

IUPAC2-(1H-1,2,4-triazol-5-yl)butanoic acid
SMILESCCC(C(=O)O)c1ncn[nH]1
InChIInChI=1S/C6H9N3O2/c1-2-4(6(10)11)5-7-3-8-9-5/h3-4H,2H2,1H3,(H,10,11)(H,7,8,9)
InChIKeyCWPPFGCQHSERBR-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.38
Rot. Bonds3

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

2-(1H-1,2,4-triazol-5-yl)butanoic acid (PubChem CID 71650519) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)butanoic acid.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)butanoic acid
PubChem CID71650519
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name2-(1H-1,2,4-triazol-5-yl)butanoic acid
SMILESCCC(C(=O)O)c1ncn[nH]1
InChIInChI=1S/C6H9N3O2/c1-2-4(6(10)11)5-7-3-8-9-5/h3-4H,2H2,1H3,(H,10,11)(H,7,8,9)
InChIKeyCWPPFGCQHSERBR-UHFFFAOYSA-N
XLogP0.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-1,2,4-triazol-3-yl)acetic acid
CID 20812034
ethyl 2-(1H-1,2,4-triazol-5-yl)acetate
CID 1263675
3-(4H-1,2,4-triazol-3-yl)propanoic acid
CID 57708787
methyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate
CID 136574248
lithium(1+) ion 2-methyl-2-(1H-1,2,4-triazol-3-yl)propanoate
CID 138039701
sodium 2-(1H-1,2,4-triazol-3-yl)acetate
CID 146050026
4,4,4-trifluoro-3-(1H-1,2,4-triazol-3-yl)butanoic acid
CID 83389180
2-methyl-2-(1H-1,2,4-triazol-3-yl)propanoic acid
CID 84020958
1-(1H-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid
CID 84021416
2-fluoro-2-(1H-1,2,4-triazol-5-yl)acetic acid
CID 131123361
2,2-difluoro-1-(1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 165639645
4,4-difluoro-3-(1H-1,2,4-triazol-3-yl)butanoic acid
CID 165735598

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-yl)butanoic acid?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)butanoic acid (CID 71650519) is 2-(1H-1,2,4-triazol-5-yl)butanoic acid.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)butanoic acid?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)butanoic acid is CCC(C(=O)O)c1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)butanoic acid?
The InChIKey is CWPPFGCQHSERBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-2-4(6(10)11)5-7-3-8-9-5/h3-4H,2H2,1H3,(H,10,11)(H,7,8,9).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)butanoic acid?
2-(1H-1,2,4-triazol-5-yl)butanoic acid has a molecular weight of 155.16 g/mol, XLogP of 0.38, 3 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)butanoic acid is sourced from PubChem (CID 71650519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).