3-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid

C8H11N3O3 — CID 136982049

IUPAC3-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
SMILESO=C(O)CCc1nn(C2CC2)c(=O)[nH]1
InChIInChI=1S/C8H11N3O3/c12-7(13)4-3-6-9-8(14)11(10-6)5-1-2-5/h5H,1-4H2,(H,12,13)(H,9,10,14)
InChIKeyBDWQYGCNXJUKKU-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.08
Rot. Bonds4

About 3-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid

3-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 136982049) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
PubChem CID136982049
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name3-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
SMILESO=C(O)CCc1nn(C2CC2)c(=O)[nH]1
InChIInChI=1S/C8H11N3O3/c12-7(13)4-3-6-9-8(14)11(10-6)5-1-2-5/h5H,1-4H2,(H,12,13)(H,9,10,14)
InChIKeyBDWQYGCNXJUKKU-UHFFFAOYSA-N
XLogP-0.08
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-cyclopropyl-5-oxo-4H-1,2,4-triazol-1-yl)propanoic acid
CID 136313246
3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136965979
2-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136966019
2-cyclopropyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
CID 136966021
3-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136966030
2-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136982050
3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136982062
3-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136982166
3-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136982185
3-(1-cyclopentyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136999624
3-(1-cyclohexyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 137015126

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 3-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid (CID 136982049) is 3-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 3-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid is O=C(O)CCc1nn(C2CC2)c(=O)[nH]1.
What is the InChIKey of 3-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is BDWQYGCNXJUKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c12-7(13)4-3-6-9-8(14)11(10-6)5-1-2-5/h5H,1-4H2,(H,12,13)(H,9,10,14).
What are the key properties of 3-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
3-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 197.19 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 136982049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).