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

C11H17N3O2 — CID 61345537

IUPAC3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)propanoic acid
SMILESO=C(O)CCc1nc(C2CCCCC2)n[nH]1
InChIInChI=1S/C11H17N3O2/c15-10(16)7-6-9-12-11(14-13-9)8-4-2-1-3-5-8/h8H,1-7H2,(H,15,16)(H,12,13,14)
InChIKeyYUPWQBINEHPCFG-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.87
Rot. Bonds4

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

3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)propanoic acid (PubChem CID 61345537) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)propanoic acid
PubChem CID61345537
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)propanoic acid
SMILESO=C(O)CCc1nc(C2CCCCC2)n[nH]1
InChIInChI=1S/C11H17N3O2/c15-10(16)7-6-9-12-11(14-13-9)8-4-2-1-3-5-8/h8H,1-7H2,(H,15,16)(H,12,13,14)
InChIKeyYUPWQBINEHPCFG-UHFFFAOYSA-N
XLogP1.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)propanoic acid?
The IUPAC name of 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)propanoic acid (CID 61345537) is 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)propanoic acid?
The canonical SMILES for 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)propanoic acid is O=C(O)CCc1nc(C2CCCCC2)n[nH]1.
What is the InChIKey of 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)propanoic acid?
The InChIKey is YUPWQBINEHPCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c15-10(16)7-6-9-12-11(14-13-9)8-4-2-1-3-5-8/h8H,1-7H2,(H,15,16)(H,12,13,14).
What are the key properties of 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)propanoic acid?
3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)propanoic acid has a molecular weight of 223.28 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)propanoic acid is sourced from PubChem (CID 61345537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).