10-[4-(5-cyano-2H-triazol-4-yl)phenoxy]decanoic acid

C19H24N4O3 — CID 57457127

IUPAC10-[4-(5-cyano-2H-triazol-4-yl)phenoxy]decanoic acid
SMILESN#Cc1n[nH]nc1-c1ccc(OCCCCCCCCCC(=O)O)cc1
InChIInChI=1S/C19H24N4O3/c20-14-17-19(22-23-21-17)15-9-11-16(12-10-15)26-13-7-5-3-1-2-4-6-8-18(24)25/h9-12H,1-8,13H2,(H,24,25)(H,21,22,23)
InChIKeyZLCUIXPXQSBGCJ-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.93
Rot. Bonds12

About 10-[4-(5-cyano-2H-triazol-4-yl)phenoxy]decanoic acid

10-[4-(5-cyano-2H-triazol-4-yl)phenoxy]decanoic acid (PubChem CID 57457127) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 10-[4-(5-cyano-2H-triazol-4-yl)phenoxy]decanoic acid.

Molecular Properties

Compound Name10-[4-(5-cyano-2H-triazol-4-yl)phenoxy]decanoic acid
PubChem CID57457127
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name10-[4-(5-cyano-2H-triazol-4-yl)phenoxy]decanoic acid
SMILESN#Cc1n[nH]nc1-c1ccc(OCCCCCCCCCC(=O)O)cc1
InChIInChI=1S/C19H24N4O3/c20-14-17-19(22-23-21-17)15-9-11-16(12-10-15)26-13-7-5-3-1-2-4-6-8-18(24)25/h9-12H,1-8,13H2,(H,24,25)(H,21,22,23)
InChIKeyZLCUIXPXQSBGCJ-UHFFFAOYSA-N
XLogP3.93
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.93
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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Related Compounds

4-(3-phenoxylphenyl)-5-cyano-2H-1,2,3-triazole
CID 16216595
5-(4-Methoxyphenyl)-2H-1,2,3-triazole-4-carbonitrile
CID 5076757
4-(4-fluoro-3-phenoxylphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437849
3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5,5-dimethylcyclohex-2-en-1-one
CID 46904793
5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile
CID 122478179
5-[3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479585
[4-(5-cyano-2H-triazol-4-yl)phenyl] 3,3-dimethylbutanoate
CID 6409695
5-(4-octoxyphenyl)-2H-triazole-4-carbonitrile
CID 57457117
4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid
CID 57457122
[4-(5-Cyano-1h-[1,2,3]triazol-4-yl)phenoxy]acetic acid
CID 57457123
ethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate
CID 57457124
5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid
CID 57457125

Frequently Asked Questions

What is the IUPAC name of 10-[4-(5-cyano-2H-triazol-4-yl)phenoxy]decanoic acid?
The IUPAC name of 10-[4-(5-cyano-2H-triazol-4-yl)phenoxy]decanoic acid (CID 57457127) is 10-[4-(5-cyano-2H-triazol-4-yl)phenoxy]decanoic acid.
What is the SMILES notation for 10-[4-(5-cyano-2H-triazol-4-yl)phenoxy]decanoic acid?
The canonical SMILES for 10-[4-(5-cyano-2H-triazol-4-yl)phenoxy]decanoic acid is N#Cc1n[nH]nc1-c1ccc(OCCCCCCCCCC(=O)O)cc1.
What is the InChIKey of 10-[4-(5-cyano-2H-triazol-4-yl)phenoxy]decanoic acid?
The InChIKey is ZLCUIXPXQSBGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c20-14-17-19(22-23-21-17)15-9-11-16(12-10-15)26-13-7-5-3-1-2-4-6-8-18(24)25/h9-12H,1-8,13H2,(H,24,25)(H,21,22,23).
What are the key properties of 10-[4-(5-cyano-2H-triazol-4-yl)phenoxy]decanoic acid?
10-[4-(5-cyano-2H-triazol-4-yl)phenoxy]decanoic acid has a molecular weight of 356.43 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(5-cyano-2H-triazol-4-yl)phenoxy]decanoic acid is sourced from PubChem (CID 57457127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).