2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid

C16H27N3O2 — CID 62723065

IUPAC2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nc(C2CCCCC2)nn1C)C(=O)O
InChIInChI=1S/C16H27N3O2/c1-4-16(5-2,15(20)21)11-13-17-14(18-19(13)3)12-9-7-6-8-10-12/h12H,4-11H2,1-3H3,(H,20,21)
InChIKeyWULHVGMFXYRTMX-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.30
Rot. Bonds6

About 2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid

2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid (PubChem CID 62723065) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
PubChem CID62723065
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nc(C2CCCCC2)nn1C)C(=O)O
InChIInChI=1S/C16H27N3O2/c1-4-16(5-2,15(20)21)11-13-17-14(18-19(13)3)12-9-7-6-8-10-12/h12H,4-11H2,1-3H3,(H,20,21)
InChIKeyWULHVGMFXYRTMX-UHFFFAOYSA-N
XLogP3.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid (CID 62723065) is 2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid is CCC(CC)(Cc1nc(C2CCCCC2)nn1C)C(=O)O.
What is the InChIKey of 2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
The InChIKey is WULHVGMFXYRTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-4-16(5-2,15(20)21)11-13-17-14(18-19(13)3)12-9-7-6-8-10-12/h12H,4-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 62723065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).