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

C12H19N3O2 — CID 61345538

IUPAC4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)butanoic acid
SMILESO=C(O)CCCc1nc(C2CCCCC2)n[nH]1
InChIInChI=1S/C12H19N3O2/c16-11(17)8-4-7-10-13-12(15-14-10)9-5-2-1-3-6-9/h9H,1-8H2,(H,16,17)(H,13,14,15)
InChIKeyPYAGWPPQRHIEQZ-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.26
Rot. Bonds5

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

4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)butanoic acid (PubChem CID 61345538) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)butanoic acid
PubChem CID61345538
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)butanoic acid
SMILESO=C(O)CCCc1nc(C2CCCCC2)n[nH]1
InChIInChI=1S/C12H19N3O2/c16-11(17)8-4-7-10-13-12(15-14-10)9-5-2-1-3-6-9/h9H,1-8H2,(H,16,17)(H,13,14,15)
InChIKeyPYAGWPPQRHIEQZ-UHFFFAOYSA-N
XLogP2.26
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)butanoic acid?
The IUPAC name of 4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)butanoic acid (CID 61345538) is 4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)butanoic acid.
What is the SMILES notation for 4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)butanoic acid?
The canonical SMILES for 4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)butanoic acid is O=C(O)CCCc1nc(C2CCCCC2)n[nH]1.
What is the InChIKey of 4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)butanoic acid?
The InChIKey is PYAGWPPQRHIEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c16-11(17)8-4-7-10-13-12(15-14-10)9-5-2-1-3-6-9/h9H,1-8H2,(H,16,17)(H,13,14,15).
What are the key properties of 4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)butanoic acid?
4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)butanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)butanoic acid is sourced from PubChem (CID 61345538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).