12-[4-(5-cyano-2H-triazol-4-yl)phenoxy]dodecanoic acid

C21H28N4O3 — CID 57457128

IUPAC12-[4-(5-cyano-2H-triazol-4-yl)phenoxy]dodecanoic acid
SMILESN#Cc1n[nH]nc1-c1ccc(OCCCCCCCCCCCC(=O)O)cc1
InChIInChI=1S/C21H28N4O3/c22-16-19-21(24-25-23-19)17-11-13-18(14-12-17)28-15-9-7-5-3-1-2-4-6-8-10-20(26)27/h11-14H,1-10,15H2,(H,26,27)(H,23,24,25)
InChIKeyUNOIOCYOYSQWLK-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.71
Rot. Bonds14

About 12-[4-(5-cyano-2H-triazol-4-yl)phenoxy]dodecanoic acid

12-[4-(5-cyano-2H-triazol-4-yl)phenoxy]dodecanoic acid (PubChem CID 57457128) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 12-[4-(5-cyano-2H-triazol-4-yl)phenoxy]dodecanoic acid.

Molecular Properties

Compound Name12-[4-(5-cyano-2H-triazol-4-yl)phenoxy]dodecanoic acid
PubChem CID57457128
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name12-[4-(5-cyano-2H-triazol-4-yl)phenoxy]dodecanoic acid
SMILESN#Cc1n[nH]nc1-c1ccc(OCCCCCCCCCCCC(=O)O)cc1
InChIInChI=1S/C21H28N4O3/c22-16-19-21(24-25-23-19)17-11-13-18(14-12-17)28-15-9-7-5-3-1-2-4-6-8-10-20(26)27/h11-14H,1-10,15H2,(H,26,27)(H,23,24,25)
InChIKeyUNOIOCYOYSQWLK-UHFFFAOYSA-N
XLogP4.71
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 12-[4-(5-cyano-2H-triazol-4-yl)phenoxy]dodecanoic acid?
The IUPAC name of 12-[4-(5-cyano-2H-triazol-4-yl)phenoxy]dodecanoic acid (CID 57457128) is 12-[4-(5-cyano-2H-triazol-4-yl)phenoxy]dodecanoic acid.
What is the SMILES notation for 12-[4-(5-cyano-2H-triazol-4-yl)phenoxy]dodecanoic acid?
The canonical SMILES for 12-[4-(5-cyano-2H-triazol-4-yl)phenoxy]dodecanoic acid is N#Cc1n[nH]nc1-c1ccc(OCCCCCCCCCCCC(=O)O)cc1.
What is the InChIKey of 12-[4-(5-cyano-2H-triazol-4-yl)phenoxy]dodecanoic acid?
The InChIKey is UNOIOCYOYSQWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c22-16-19-21(24-25-23-19)17-11-13-18(14-12-17)28-15-9-7-5-3-1-2-4-6-8-10-20(26)27/h11-14H,1-10,15H2,(H,26,27)(H,23,24,25).
What are the key properties of 12-[4-(5-cyano-2H-triazol-4-yl)phenoxy]dodecanoic acid?
12-[4-(5-cyano-2H-triazol-4-yl)phenoxy]dodecanoic acid has a molecular weight of 384.48 g/mol, XLogP of 4.71, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(5-cyano-2H-triazol-4-yl)phenoxy]dodecanoic acid is sourced from PubChem (CID 57457128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).