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

C14H23N3O2 — CID 62943914

IUPAC4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nc(C2CCCCC2)nn1C
InChIInChI=1S/C14H23N3O2/c1-10(9-13(18)19)8-12-15-14(16-17(12)2)11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3,(H,18,19)
InChIKeyXSSMZJGXCDBOCF-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.52
Rot. Bonds5

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

4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid (PubChem CID 62943914) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid
PubChem CID62943914
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nc(C2CCCCC2)nn1C
InChIInChI=1S/C14H23N3O2/c1-10(9-13(18)19)8-12-15-14(16-17(12)2)11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3,(H,18,19)
InChIKeyXSSMZJGXCDBOCF-UHFFFAOYSA-N
XLogP2.52
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.52
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)-3-methylbutanoic acid?
The IUPAC name of 4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid (CID 62943914) is 4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid is CC(CC(=O)O)Cc1nc(C2CCCCC2)nn1C.
What is the InChIKey of 4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid?
The InChIKey is XSSMZJGXCDBOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-10(9-13(18)19)8-12-15-14(16-17(12)2)11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid?
4-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid has a molecular weight of 265.36 g/mol, XLogP of 2.52, 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)-3-methylbutanoic acid is sourced from PubChem (CID 62943914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).