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

C11H17N3O3 — CID 137015126

IUPAC3-(1-cyclohexyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
SMILESO=C(O)CCc1nn(C2CCCCC2)c(=O)[nH]1
InChIInChI=1S/C11H17N3O3/c15-10(16)7-6-9-12-11(17)14(13-9)8-4-2-1-3-5-8/h8H,1-7H2,(H,15,16)(H,12,13,17)
InChIKeyWWQNUOBWZYVIJK-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.09
Rot. Bonds4

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

3-(1-cyclohexyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 137015126) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-(1-cyclohexyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-cyclohexyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
PubChem CID137015126
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name3-(1-cyclohexyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
SMILESO=C(O)CCc1nn(C2CCCCC2)c(=O)[nH]1
InChIInChI=1S/C11H17N3O3/c15-10(16)7-6-9-12-11(17)14(13-9)8-4-2-1-3-5-8/h8H,1-7H2,(H,15,16)(H,12,13,17)
InChIKeyWWQNUOBWZYVIJK-UHFFFAOYSA-N
XLogP1.09
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136982050
2-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136966019
3-(3,5-diamino-1-cyclopentylpyrazol-4-yl)propanoic acid
CID 117123276
2-cyclobutyl-5-(pyrrolidin-2-ylmethyl)-4H-1,2,4-triazol-3-one
CID 136999578
2-cyclobutyl-5-(pyrrolidin-3-ylmethyl)-4H-1,2,4-triazol-3-one
CID 136999577
3-(1-cyclohexyl-3-ethyl-5-methoxypyrazol-4-yl)propanoic acid
CID 117124448
3-(1-cycloheptylimidazol-4-yl)propanoic acid
CID 82476450
benzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
CID 136814405
2-cyclopentyl-5-piperidin-2-yl-4H-1,2,4-triazol-3-one
CID 137015090
3-(1-cycloheptyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
CID 43346221
3-(1-cyclopentyl-2-oxo-3-pyridinyl)propanoic acid
CID 82526557
3-(1-cyclohexyl-2,3-dihydroindol-7-yl)propanoic acid
CID 117118529

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 3-(1-cyclohexyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid (CID 137015126) is 3-(1-cyclohexyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-cyclohexyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 3-(1-cyclohexyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid is O=C(O)CCc1nn(C2CCCCC2)c(=O)[nH]1.
What is the InChIKey of 3-(1-cyclohexyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is WWQNUOBWZYVIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c15-10(16)7-6-9-12-11(17)14(13-9)8-4-2-1-3-5-8/h8H,1-7H2,(H,15,16)(H,12,13,17).
What are the key properties of 3-(1-cyclohexyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
3-(1-cyclohexyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 137015126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).