9-[1-(4-methylphenyl)triazol-4-yl]nonanoic acid

C18H25N3O2 — CID 24816473

IUPAC9-[1-(4-methylphenyl)triazol-4-yl]nonanoic acid
SMILESCc1ccc(-n2cc(CCCCCCCCC(=O)O)nn2)cc1
InChIInChI=1S/C18H25N3O2/c1-15-10-12-17(13-11-15)21-14-16(19-20-21)8-6-4-2-3-5-7-9-18(22)23/h10-14H,2-9H2,1H3,(H,22,23)
InChIKeyNHGVGJYRMAWYQE-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.93
Rot. Bonds10

About 9-[1-(4-methylphenyl)triazol-4-yl]nonanoic acid

9-[1-(4-methylphenyl)triazol-4-yl]nonanoic acid (PubChem CID 24816473) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 9-[1-(4-methylphenyl)triazol-4-yl]nonanoic acid.

Molecular Properties

Compound Name9-[1-(4-methylphenyl)triazol-4-yl]nonanoic acid
PubChem CID24816473
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name9-[1-(4-methylphenyl)triazol-4-yl]nonanoic acid
SMILESCc1ccc(-n2cc(CCCCCCCCC(=O)O)nn2)cc1
InChIInChI=1S/C18H25N3O2/c1-15-10-12-17(13-11-15)21-14-16(19-20-21)8-6-4-2-3-5-7-9-18(22)23/h10-14H,2-9H2,1H3,(H,22,23)
InChIKeyNHGVGJYRMAWYQE-UHFFFAOYSA-N
XLogP3.93
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of 9-[1-(4-methylphenyl)triazol-4-yl]nonanoic acid?
The IUPAC name of 9-[1-(4-methylphenyl)triazol-4-yl]nonanoic acid (CID 24816473) is 9-[1-(4-methylphenyl)triazol-4-yl]nonanoic acid.
What is the SMILES notation for 9-[1-(4-methylphenyl)triazol-4-yl]nonanoic acid?
The canonical SMILES for 9-[1-(4-methylphenyl)triazol-4-yl]nonanoic acid is Cc1ccc(-n2cc(CCCCCCCCC(=O)O)nn2)cc1.
What is the InChIKey of 9-[1-(4-methylphenyl)triazol-4-yl]nonanoic acid?
The InChIKey is NHGVGJYRMAWYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-15-10-12-17(13-11-15)21-14-16(19-20-21)8-6-4-2-3-5-7-9-18(22)23/h10-14H,2-9H2,1H3,(H,22,23).
What are the key properties of 9-[1-(4-methylphenyl)triazol-4-yl]nonanoic acid?
9-[1-(4-methylphenyl)triazol-4-yl]nonanoic acid has a molecular weight of 315.42 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(4-methylphenyl)triazol-4-yl]nonanoic acid is sourced from PubChem (CID 24816473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).