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

C13H21N3O2 — CID 61362974

IUPAC4-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)butanoic acid
SMILESCc1nnc(CCCC(=O)O)n1C1CCCCC1
InChIInChI=1S/C13H21N3O2/c1-10-14-15-12(8-5-9-13(17)18)16(10)11-6-3-2-4-7-11/h11H,2-9H2,1H3,(H,17,18)
InChIKeyPNHAASIWOCXUBU-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.50
Rot. Bonds5

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

4-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)butanoic acid (PubChem CID 61362974) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)butanoic acid
PubChem CID61362974
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)butanoic acid
SMILESCc1nnc(CCCC(=O)O)n1C1CCCCC1
InChIInChI=1S/C13H21N3O2/c1-10-14-15-12(8-5-9-13(17)18)16(10)11-6-3-2-4-7-11/h11H,2-9H2,1H3,(H,17,18)
InChIKeyPNHAASIWOCXUBU-UHFFFAOYSA-N
XLogP2.50
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)butanoic acid?
The IUPAC name of 4-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)butanoic acid (CID 61362974) is 4-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)butanoic acid.
What is the SMILES notation for 4-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)butanoic acid?
The canonical SMILES for 4-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)butanoic acid is Cc1nnc(CCCC(=O)O)n1C1CCCCC1.
What is the InChIKey of 4-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)butanoic acid?
The InChIKey is PNHAASIWOCXUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10-14-15-12(8-5-9-13(17)18)16(10)11-6-3-2-4-7-11/h11H,2-9H2,1H3,(H,17,18).
What are the key properties of 4-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)butanoic acid?
4-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)butanoic acid is sourced from PubChem (CID 61362974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).