21-(5-methyl-3-phenyltriazol-4-yl)henicosanoic acid

C30H49N3O2 — CID 69480224

IUPAC21-(5-methyl-3-phenyltriazol-4-yl)henicosanoic acid
SMILESCc1nnn(-c2ccccc2)c1CCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C30H49N3O2/c1-27-29(33(32-31-27)28-23-19-18-20-24-28)25-21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-26-30(34)35/h18-20,23-24H,2-17,21-22,25-26H2,1H3,(H,34,35)
InChIKeyRTFUQPHVMBQHTA-UHFFFAOYSA-N
MW483.74 g/mol
LogP8.61
Rot. Bonds22

About 21-(5-methyl-3-phenyltriazol-4-yl)henicosanoic acid

21-(5-methyl-3-phenyltriazol-4-yl)henicosanoic acid (PubChem CID 69480224) has the molecular formula C30H49N3O2 and a molecular weight of 483.74 g/mol. Its IUPAC name is 21-(5-methyl-3-phenyltriazol-4-yl)henicosanoic acid.

Molecular Properties

Compound Name21-(5-methyl-3-phenyltriazol-4-yl)henicosanoic acid
PubChem CID69480224
Molecular FormulaC30H49N3O2
Molecular Weight483.74 g/mol
Exact Mass483.38
IUPAC Name21-(5-methyl-3-phenyltriazol-4-yl)henicosanoic acid
SMILESCc1nnn(-c2ccccc2)c1CCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C30H49N3O2/c1-27-29(33(32-31-27)28-23-19-18-20-24-28)25-21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-26-30(34)35/h18-20,23-24H,2-17,21-22,25-26H2,1H3,(H,34,35)
InChIKeyRTFUQPHVMBQHTA-UHFFFAOYSA-N
XLogP8.61
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 58.61
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 21-(5-methyl-3-phenyltriazol-4-yl)henicosanoic acid?
The IUPAC name of 21-(5-methyl-3-phenyltriazol-4-yl)henicosanoic acid (CID 69480224) is 21-(5-methyl-3-phenyltriazol-4-yl)henicosanoic acid.
What is the SMILES notation for 21-(5-methyl-3-phenyltriazol-4-yl)henicosanoic acid?
The canonical SMILES for 21-(5-methyl-3-phenyltriazol-4-yl)henicosanoic acid is Cc1nnn(-c2ccccc2)c1CCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 21-(5-methyl-3-phenyltriazol-4-yl)henicosanoic acid?
The InChIKey is RTFUQPHVMBQHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O2/c1-27-29(33(32-31-27)28-23-19-18-20-24-28)25-21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-26-30(34)35/h18-20,23-24H,2-17,21-22,25-26H2,1H3,(H,34,35).
What are the key properties of 21-(5-methyl-3-phenyltriazol-4-yl)henicosanoic acid?
21-(5-methyl-3-phenyltriazol-4-yl)henicosanoic acid has a molecular weight of 483.74 g/mol, XLogP of 8.61, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(5-methyl-3-phenyltriazol-4-yl)henicosanoic acid is sourced from PubChem (CID 69480224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).