6-(5-methyl-3-phenyltriazol-4-yl)hexanoic acid

C15H19N3O2 — CID 69480708

IUPAC6-(5-methyl-3-phenyltriazol-4-yl)hexanoic acid
SMILESCc1nnn(-c2ccccc2)c1CCCCCC(=O)O
InChIInChI=1S/C15H19N3O2/c1-12-14(10-6-3-7-11-15(19)20)18(17-16-12)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,19,20)
InChIKeyGNVJRHCNGSHKEA-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.76
Rot. Bonds7

About 6-(5-methyl-3-phenyltriazol-4-yl)hexanoic acid

6-(5-methyl-3-phenyltriazol-4-yl)hexanoic acid (PubChem CID 69480708) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 6-(5-methyl-3-phenyltriazol-4-yl)hexanoic acid.

Molecular Properties

Compound Name6-(5-methyl-3-phenyltriazol-4-yl)hexanoic acid
PubChem CID69480708
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name6-(5-methyl-3-phenyltriazol-4-yl)hexanoic acid
SMILESCc1nnn(-c2ccccc2)c1CCCCCC(=O)O
InChIInChI=1S/C15H19N3O2/c1-12-14(10-6-3-7-11-15(19)20)18(17-16-12)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,19,20)
InChIKeyGNVJRHCNGSHKEA-UHFFFAOYSA-N
XLogP2.76
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.76
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

21-(5-methyl-3-phenyltriazol-4-yl)henicosanoic acid
CID 69480224
11-(2-methyl-1-phenylimidazol-4-yl)undecanoic acid
CID 69479442
14-(2-methyl-1-phenylimidazol-4-yl)tetradecanoic acid
CID 69480323
17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid
CID 69479264
9-(2-methyl-1-phenylimidazol-4-yl)nonanoic acid
CID 69479229
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
3-(5-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 82528795
15-phenylpentadecanoic acid
CID 2737151
5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid
CID 62711798
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 23005590
7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid
CID 119227588
7-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]heptanoic acid
CID 75405746

Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-3-phenyltriazol-4-yl)hexanoic acid?
The IUPAC name of 6-(5-methyl-3-phenyltriazol-4-yl)hexanoic acid (CID 69480708) is 6-(5-methyl-3-phenyltriazol-4-yl)hexanoic acid.
What is the SMILES notation for 6-(5-methyl-3-phenyltriazol-4-yl)hexanoic acid?
The canonical SMILES for 6-(5-methyl-3-phenyltriazol-4-yl)hexanoic acid is Cc1nnn(-c2ccccc2)c1CCCCCC(=O)O.
What is the InChIKey of 6-(5-methyl-3-phenyltriazol-4-yl)hexanoic acid?
The InChIKey is GNVJRHCNGSHKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-12-14(10-6-3-7-11-15(19)20)18(17-16-12)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,19,20).
What are the key properties of 6-(5-methyl-3-phenyltriazol-4-yl)hexanoic acid?
6-(5-methyl-3-phenyltriazol-4-yl)hexanoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-3-phenyltriazol-4-yl)hexanoic acid is sourced from PubChem (CID 69480708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).