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

C13H21N3O2 — CID 62722915

IUPAC4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)butanoic acid
SMILESCn1nc(C2CCCCC2)nc1CCCC(=O)O
InChIInChI=1S/C13H21N3O2/c1-16-11(8-5-9-12(17)18)14-13(15-16)10-6-3-2-4-7-10/h10H,2-9H2,1H3,(H,17,18)
InChIKeyHDYZICOXQABNIW-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.27
Rot. Bonds5

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

4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)butanoic acid (PubChem CID 62722915) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)butanoic acid
PubChem CID62722915
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)butanoic acid
SMILESCn1nc(C2CCCCC2)nc1CCCC(=O)O
InChIInChI=1S/C13H21N3O2/c1-16-11(8-5-9-12(17)18)14-13(15-16)10-6-3-2-4-7-10/h10H,2-9H2,1H3,(H,17,18)
InChIKeyHDYZICOXQABNIW-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)butanoic acid?
The IUPAC name of 4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)butanoic acid (CID 62722915) is 4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)butanoic acid.
What is the SMILES notation for 4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)butanoic acid?
The canonical SMILES for 4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)butanoic acid is Cn1nc(C2CCCCC2)nc1CCCC(=O)O.
What is the InChIKey of 4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)butanoic acid?
The InChIKey is HDYZICOXQABNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-16-11(8-5-9-12(17)18)14-13(15-16)10-6-3-2-4-7-10/h10H,2-9H2,1H3,(H,17,18).
What are the key properties of 4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)butanoic acid?
4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)butanoic acid is sourced from PubChem (CID 62722915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).