5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid

C12H21N3O2 — CID 104538635

IUPAC5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
SMILESCC(C)CCn1cc(CCCCC(=O)O)nn1
InChIInChI=1S/C12H21N3O2/c1-10(2)7-8-15-9-11(13-14-15)5-3-4-6-12(16)17/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyIRZKONUEAMIFEV-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.12
Rot. Bonds8

About 5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid

5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid (PubChem CID 104538635) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
PubChem CID104538635
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
SMILESCC(C)CCn1cc(CCCCC(=O)O)nn1
InChIInChI=1S/C12H21N3O2/c1-10(2)7-8-15-9-11(13-14-15)5-3-4-6-12(16)17/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyIRZKONUEAMIFEV-UHFFFAOYSA-N
XLogP2.12
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.12
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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Related Compounds

5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid
CID 114210114
5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid
CID 104538700
5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid
CID 104538857
5-[1-(2-ethoxyethyl)triazol-4-yl]pentanoic acid
CID 104538690
5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid
CID 104538699
5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid
CID 104538828
5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid
CID 104538750
5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid
CID 104538693
1-(3-methylbutyl)-4-propyltriazole
CID 68679793
5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid
CID 104538704
5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid
CID 104538867
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid (CID 104538635) is 5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid is CC(C)CCn1cc(CCCCC(=O)O)nn1.
What is the InChIKey of 5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid?
The InChIKey is IRZKONUEAMIFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-10(2)7-8-15-9-11(13-14-15)5-3-4-6-12(16)17/h9-10H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid?
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid has a molecular weight of 239.32 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).