7-(4,5-diphenyltriazol-2-yl)heptanoic acid

C21H23N3O2 — CID 71344331

IUPAC7-(4,5-diphenyltriazol-2-yl)heptanoic acid
SMILESO=C(O)CCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C21H23N3O2/c25-19(26)15-9-1-2-10-16-24-22-20(17-11-5-3-6-12-17)21(23-24)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2,(H,25,26)
InChIKeyLCJBLTAHIDYXLA-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.65
Rot. Bonds9

About 7-(4,5-diphenyltriazol-2-yl)heptanoic acid

7-(4,5-diphenyltriazol-2-yl)heptanoic acid (PubChem CID 71344331) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 7-(4,5-diphenyltriazol-2-yl)heptanoic acid.

Molecular Properties

Compound Name7-(4,5-diphenyltriazol-2-yl)heptanoic acid
PubChem CID71344331
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name7-(4,5-diphenyltriazol-2-yl)heptanoic acid
SMILESO=C(O)CCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C21H23N3O2/c25-19(26)15-9-1-2-10-16-24-22-20(17-11-5-3-6-12-17)21(23-24)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2,(H,25,26)
InChIKeyLCJBLTAHIDYXLA-UHFFFAOYSA-N
XLogP4.65
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.65
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

6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid
CID 15725723
8-(4,5-diphenyltriazol-1-yl)octanoic acid
CID 22916407
1,1'-biphenyl;decanedioic acid;hydrazine
CID 159076350
7-(2,4,5-triphenylimidazol-1-yl)heptanoic acid
CID 22916430
9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid
CID 10250660
9-(4,5-diphenylpyrazol-1-yl)nonanoic acid
CID 10452166
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoic acid
CID 18957381
4,5-diphenyl-2-(2-phenylethyl)triazole
CID 102048499
1,1'-biphenyl;8-(hydroxyamino)-8-oxooctanoic acid
CID 87482835
6-(3-iodopyrazol-1-yl)hexanoic acid
CID 79787121
decanedioic acid;phthalic acid
CID 67564124

Frequently Asked Questions

What is the IUPAC name of 7-(4,5-diphenyltriazol-2-yl)heptanoic acid?
The IUPAC name of 7-(4,5-diphenyltriazol-2-yl)heptanoic acid (CID 71344331) is 7-(4,5-diphenyltriazol-2-yl)heptanoic acid.
What is the SMILES notation for 7-(4,5-diphenyltriazol-2-yl)heptanoic acid?
The canonical SMILES for 7-(4,5-diphenyltriazol-2-yl)heptanoic acid is O=C(O)CCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 7-(4,5-diphenyltriazol-2-yl)heptanoic acid?
The InChIKey is LCJBLTAHIDYXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-19(26)15-9-1-2-10-16-24-22-20(17-11-5-3-6-12-17)21(23-24)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2,(H,25,26).
What are the key properties of 7-(4,5-diphenyltriazol-2-yl)heptanoic acid?
7-(4,5-diphenyltriazol-2-yl)heptanoic acid has a molecular weight of 349.43 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,5-diphenyltriazol-2-yl)heptanoic acid is sourced from PubChem (CID 71344331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).