2-ethyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid

C13H23N3O2 — CID 61375890

IUPAC2-ethyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid
SMILESCCCn1c(C)nnc1CC(CC)(CC)C(=O)O
InChIInChI=1S/C13H23N3O2/c1-5-8-16-10(4)14-15-11(16)9-13(6-2,7-3)12(17)18/h5-9H2,1-4H3,(H,17,18)
InChIKeyGCXUNKDSEZIXDF-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.43
Rot. Bonds7

About 2-ethyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid

2-ethyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid (PubChem CID 61375890) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-ethyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid
PubChem CID61375890
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-ethyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid
SMILESCCCn1c(C)nnc1CC(CC)(CC)C(=O)O
InChIInChI=1S/C13H23N3O2/c1-5-8-16-10(4)14-15-11(16)9-13(6-2,7-3)12(17)18/h5-9H2,1-4H3,(H,17,18)
InChIKeyGCXUNKDSEZIXDF-UHFFFAOYSA-N
XLogP2.43
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid (CID 61375890) is 2-ethyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid is CCCn1c(C)nnc1CC(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The InChIKey is GCXUNKDSEZIXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-8-16-10(4)14-15-11(16)9-13(6-2,7-3)12(17)18/h5-9H2,1-4H3,(H,17,18).
What are the key properties of 2-ethyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
2-ethyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid has a molecular weight of 253.35 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid is sourced from PubChem (CID 61375890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).