3-(1H-1,2,4-triazol-5-yl)butanoic acid

C6H9N3O2 — CID 83389337

IUPAC3-(1H-1,2,4-triazol-5-yl)butanoic acid
SMILESCC(CC(=O)O)c1ncn[nH]1
InChIInChI=1S/C6H9N3O2/c1-4(2-5(10)11)6-7-3-8-9-6/h3-4H,2H2,1H3,(H,10,11)(H,7,8,9)
InChIKeyKXGMWQUVVWBEQT-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.38
Rot. Bonds3

About 3-(1H-1,2,4-triazol-5-yl)butanoic acid

3-(1H-1,2,4-triazol-5-yl)butanoic acid (PubChem CID 83389337) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)butanoic acid.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)butanoic acid
PubChem CID83389337
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name3-(1H-1,2,4-triazol-5-yl)butanoic acid
SMILESCC(CC(=O)O)c1ncn[nH]1
InChIInChI=1S/C6H9N3O2/c1-4(2-5(10)11)6-7-3-8-9-6/h3-4H,2H2,1H3,(H,10,11)(H,7,8,9)
InChIKeyKXGMWQUVVWBEQT-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-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
CID 106283363
5-propan-2-yl-1H-1,2,4-triazole
CID 165097993
2-(1H-1,2,4-triazol-5-yl)butanoic acid
CID 71650519
2-(carbamoylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103725995
3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 106282693
3-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 114168133
(2S)-3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283416
3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283360
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide
CID 103846656
2-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106282578
3-(1H-pyrazol-4-yl)butanoic acid
CID 82595364
methane;5-propan-2-yl-1H-1,2,4-triazole
CID 158048677

Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-yl)butanoic acid?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)butanoic acid (CID 83389337) is 3-(1H-1,2,4-triazol-5-yl)butanoic acid.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)butanoic acid?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)butanoic acid is CC(CC(=O)O)c1ncn[nH]1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yl)butanoic acid?
The InChIKey is KXGMWQUVVWBEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-4(2-5(10)11)6-7-3-8-9-6/h3-4H,2H2,1H3,(H,10,11)(H,7,8,9).
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)butanoic acid?
3-(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 3-(1H-1,2,4-triazol-5-yl)butanoic acid is sourced from PubChem (CID 83389337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).