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

C6H9N3O2 — CID 61360424

IUPAC4-(1H-1,2,4-triazol-5-yl)butanoic acid
SMILESO=C(O)CCCc1ncn[nH]1
InChIInChI=1S/C6H9N3O2/c10-6(11)3-1-2-5-7-4-8-9-5/h4H,1-3H2,(H,10,11)(H,7,8,9)
InChIKeyMHKIRUFTMSHLON-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.21
Rot. Bonds4

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

4-(1H-1,2,4-triazol-5-yl)butanoic acid (PubChem CID 61360424) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 4-(1H-1,2,4-triazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(1H-1,2,4-triazol-5-yl)butanoic acid
PubChem CID61360424
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name4-(1H-1,2,4-triazol-5-yl)butanoic acid
SMILESO=C(O)CCCc1ncn[nH]1
InChIInChI=1S/C6H9N3O2/c10-6(11)3-1-2-5-7-4-8-9-5/h4H,1-3H2,(H,10,11)(H,7,8,9)
InChIKeyMHKIRUFTMSHLON-UHFFFAOYSA-N
XLogP0.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.21
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
3-(4H-1,2,4-triazol-3-yl)propanoic acid
CID 57708787
4-(4-Methyl-4h-1,2,4-triazol-3-yl)butanoic acid
CID 62692605
rac-(1R,2S)-2-(1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 93832263
rac-lithium(1+) (1R,2R)-2-(1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 138039840
1-(1H-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid
CID 84021416
rac-(1R,2R)-2-(1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 93832262
2,2-difluoro-3-(1H-1,2,4-triazol-3-yl)propanoic acid
CID 165833567
4-(1H-1,2,4-triazol-5-yl)butan-1-ol
CID 18917333
12-(1H-1,2,4-triazol-5-yl)dodecanoic acid
CID 54405803
ethyl 4-(1H-1,2,4-triazol-5-yl)butanoate
CID 57315621
5-(4H-1,2,4-triazol-3-yl)pentanoic acid
CID 61360827

Frequently Asked Questions

What is the IUPAC name of 4-(1H-1,2,4-triazol-5-yl)butanoic acid?
The IUPAC name of 4-(1H-1,2,4-triazol-5-yl)butanoic acid (CID 61360424) is 4-(1H-1,2,4-triazol-5-yl)butanoic acid.
What is the SMILES notation for 4-(1H-1,2,4-triazol-5-yl)butanoic acid?
The canonical SMILES for 4-(1H-1,2,4-triazol-5-yl)butanoic acid is O=C(O)CCCc1ncn[nH]1.
What is the InChIKey of 4-(1H-1,2,4-triazol-5-yl)butanoic acid?
The InChIKey is MHKIRUFTMSHLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c10-6(11)3-1-2-5-7-4-8-9-5/h4H,1-3H2,(H,10,11)(H,7,8,9).
What are the key properties of 4-(1H-1,2,4-triazol-5-yl)butanoic acid?
4-(1H-1,2,4-triazol-5-yl)butanoic acid has a molecular weight of 155.16 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-1,2,4-triazol-5-yl)butanoic acid is sourced from PubChem (CID 61360424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).