4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole

C21H34FN3 — CID 142660358

IUPAC4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
SMILESCCCCCCCCCCCCCC1=NNCN1c1cccc(F)c1
InChIInChI=1S/C21H34FN3/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-24-23-18-25(21)20-15-13-14-19(22)17-20/h13-15,17,23H,2-12,16,18H2,1H3
InChIKeyVYEDCENADUKEHR-UHFFFAOYSA-N
MW347.52 g/mol
LogP6.21
Rot. Bonds13

About 4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole

4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole (PubChem CID 142660358) has the molecular formula C21H34FN3 and a molecular weight of 347.52 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
PubChem CID142660358
Molecular FormulaC21H34FN3
Molecular Weight347.52 g/mol
Exact Mass347.27
IUPAC Name4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
SMILESCCCCCCCCCCCCCC1=NNCN1c1cccc(F)c1
InChIInChI=1S/C21H34FN3/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-24-23-18-25(21)20-15-13-14-19(22)17-20/h13-15,17,23H,2-12,16,18H2,1H3
InChIKeyVYEDCENADUKEHR-UHFFFAOYSA-N
XLogP6.21
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.52
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole (CID 142660358) is 4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole is CCCCCCCCCCCCCC1=NNCN1c1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole?
The InChIKey is VYEDCENADUKEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN3/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-24-23-18-25(21)20-15-13-14-19(22)17-20/h13-15,17,23H,2-12,16,18H2,1H3.
What are the key properties of 4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole?
4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole has a molecular weight of 347.52 g/mol, XLogP of 6.21, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 142660358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).