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

C15H25N3O2 — CID 61362190

IUPAC2-[(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nnc(C)n1C1CCCC1)C(=O)O
InChIInChI=1S/C15H25N3O2/c1-4-15(5-2,14(19)20)10-13-17-16-11(3)18(13)12-8-6-7-9-12/h12H,4-10H2,1-3H3,(H,19,20)
InChIKeyULDXQVREZLPOLR-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.14
Rot. Bonds6

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

2-[(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid (PubChem CID 61362190) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
PubChem CID61362190
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name2-[(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nnc(C)n1C1CCCC1)C(=O)O
InChIInChI=1S/C15H25N3O2/c1-4-15(5-2,14(19)20)10-13-17-16-11(3)18(13)12-8-6-7-9-12/h12H,4-10H2,1-3H3,(H,19,20)
InChIKeyULDXQVREZLPOLR-UHFFFAOYSA-N
XLogP3.14
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid (CID 61362190) is 2-[(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid is CCC(CC)(Cc1nnc(C)n1C1CCCC1)C(=O)O.
What is the InChIKey of 2-[(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
The InChIKey is ULDXQVREZLPOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-4-15(5-2,14(19)20)10-13-17-16-11(3)18(13)12-8-6-7-9-12/h12H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
2-[(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid has a molecular weight of 279.38 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 61362190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).