5-(3,5-dimethyl-1,2,4-triazol-1-yl)pentanoic acid

C9H15N3O2 — CID 61319990

IUPAC5-(3,5-dimethyl-1,2,4-triazol-1-yl)pentanoic acid
SMILESCc1nc(C)n(CCCCC(=O)O)n1
InChIInChI=1S/C9H15N3O2/c1-7-10-8(2)12(11-7)6-4-3-5-9(13)14/h3-6H2,1-2H3,(H,13,14)
InChIKeyLRQHSQFUHIONAY-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.15
Rot. Bonds5

About 5-(3,5-dimethyl-1,2,4-triazol-1-yl)pentanoic acid

5-(3,5-dimethyl-1,2,4-triazol-1-yl)pentanoic acid (PubChem CID 61319990) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2,4-triazol-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-(3,5-dimethyl-1,2,4-triazol-1-yl)pentanoic acid
PubChem CID61319990
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name5-(3,5-dimethyl-1,2,4-triazol-1-yl)pentanoic acid
SMILESCc1nc(C)n(CCCCC(=O)O)n1
InChIInChI=1S/C9H15N3O2/c1-7-10-8(2)12(11-7)6-4-3-5-9(13)14/h3-6H2,1-2H3,(H,13,14)
InChIKeyLRQHSQFUHIONAY-UHFFFAOYSA-N
XLogP1.15
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3,5-dimethyl-1,2,4-triazol-1-yl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)butanoic acid
CID 648443
4-(dimethyl-4H-1,2,4-triazol-3-yl)butanoic acid
CID 50988979
4-(4-Methyl-4h-1,2,4-triazol-3-yl)butanoic acid
CID 62692605
(S)-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)butyric acid
CID 1096341
2-(4-ethyl-4H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 62694471
Methyl 5-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-3-oxopentanoate
CID 46949942
5-(5-Methyltetrazol-1-yl)pentanoic acid
CID 13103365
3-(1-Pentyl-1,2,4-triazol-3-yl)propanoic acid
CID 70631098
(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoic acid
CID 1096342
5-[2-Methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pentanoic acid
CID 55111144
3,3-Dimethyl-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid
CID 55156534
4-(5-Tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid
CID 55156730

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1,2,4-triazol-1-yl)pentanoic acid?
The IUPAC name of 5-(3,5-dimethyl-1,2,4-triazol-1-yl)pentanoic acid (CID 61319990) is 5-(3,5-dimethyl-1,2,4-triazol-1-yl)pentanoic acid.
What is the SMILES notation for 5-(3,5-dimethyl-1,2,4-triazol-1-yl)pentanoic acid?
The canonical SMILES for 5-(3,5-dimethyl-1,2,4-triazol-1-yl)pentanoic acid is Cc1nc(C)n(CCCCC(=O)O)n1.
What is the InChIKey of 5-(3,5-dimethyl-1,2,4-triazol-1-yl)pentanoic acid?
The InChIKey is LRQHSQFUHIONAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-7-10-8(2)12(11-7)6-4-3-5-9(13)14/h3-6H2,1-2H3,(H,13,14).
What are the key properties of 5-(3,5-dimethyl-1,2,4-triazol-1-yl)pentanoic acid?
5-(3,5-dimethyl-1,2,4-triazol-1-yl)pentanoic acid has a molecular weight of 197.24 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1,2,4-triazol-1-yl)pentanoic acid is sourced from PubChem (CID 61319990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).