5-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pentanoic acid

C12H21N3O2 — CID 55111144

IUPAC5-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pentanoic acid
SMILESCC(C)Cc1nc(CCCCC(=O)O)n(C)n1
InChIInChI=1S/C12H21N3O2/c1-9(2)8-10-13-11(15(3)14-10)6-4-5-7-12(16)17/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyUDVBGWWZFVKDCB-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.81
Rot. Bonds7

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

5-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pentanoic acid (PubChem CID 55111144) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 5-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pentanoic acid
PubChem CID55111144
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name5-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pentanoic acid
SMILESCC(C)Cc1nc(CCCCC(=O)O)n(C)n1
InChIInChI=1S/C12H21N3O2/c1-9(2)8-10-13-11(15(3)14-10)6-4-5-7-12(16)17/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyUDVBGWWZFVKDCB-UHFFFAOYSA-N
XLogP1.81
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pentanoic acid?
The IUPAC name of 5-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pentanoic acid (CID 55111144) is 5-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pentanoic acid.
What is the SMILES notation for 5-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pentanoic acid?
The canonical SMILES for 5-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pentanoic acid is CC(C)Cc1nc(CCCCC(=O)O)n(C)n1.
What is the InChIKey of 5-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pentanoic acid?
The InChIKey is UDVBGWWZFVKDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9(2)8-10-13-11(15(3)14-10)6-4-5-7-12(16)17/h9H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 5-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pentanoic acid?
5-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pentanoic acid has a molecular weight of 239.32 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pentanoic acid is sourced from PubChem (CID 55111144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).