6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanoic acid

C13H17N5O2 — CID 167175174

IUPAC6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanoic acid
SMILESCc1ncc(-c2cn(CCCCCC(=O)O)nn2)cn1
InChIInChI=1S/C13H17N5O2/c1-10-14-7-11(8-15-10)12-9-18(17-16-12)6-4-2-3-5-13(19)20/h7-9H,2-6H2,1H3,(H,19,20)
InChIKeyBFPLTUIKYWQFSF-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.69
Rot. Bonds7

About 6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanoic acid

6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanoic acid (PubChem CID 167175174) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanoic acid
PubChem CID167175174
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanoic acid
SMILESCc1ncc(-c2cn(CCCCCC(=O)O)nn2)cn1
InChIInChI=1S/C13H17N5O2/c1-10-14-7-11(8-15-10)12-9-18(17-16-12)6-4-2-3-5-13(19)20/h7-9H,2-6H2,1H3,(H,19,20)
InChIKeyBFPLTUIKYWQFSF-UHFFFAOYSA-N
XLogP1.69
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanoic 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-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid
CID 155551146
6-[4-(2-Methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoic acid
CID 164872979
Methyl 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoate
CID 164872990
6-[4-(2-Methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoic acid
CID 164873022
5-(1-Hexyltriazol-4-yl)-2-propan-2-ylpyrimidine
CID 167174911
6-[4-(2-Methylpyrimidin-5-yl)triazol-1-yl]hexanal
CID 167175002
5-(1-Hexyltriazol-4-yl)-2-methylpyrimidine
CID 167175094
5-(1-Hexyltriazol-4-yl)pyrimidine
CID 167175172
6-(4-Pyrimidin-5-yltriazol-1-yl)hexanal
CID 167175175
6-[4-(2-Propylpyrimidin-5-yl)triazol-1-yl]hexanal
CID 167175195
4-Ethyl-6-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-4,6-dimethyloctan-3-one
CID 170273638
6-[4-(2-Aminopyrimidin-5-yl)triazol-1-yl]hexanal
CID 170273692

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanoic acid?
The IUPAC name of 6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanoic acid (CID 167175174) is 6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanoic acid?
The canonical SMILES for 6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanoic acid is Cc1ncc(-c2cn(CCCCCC(=O)O)nn2)cn1.
What is the InChIKey of 6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanoic acid?
The InChIKey is BFPLTUIKYWQFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-10-14-7-11(8-15-10)12-9-18(17-16-12)6-4-2-3-5-13(19)20/h7-9H,2-6H2,1H3,(H,19,20).
What are the key properties of 6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanoic acid?
6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanoic acid is sourced from PubChem (CID 167175174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).