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

C21H34FN3 — CID 142660357

IUPAC4-(2-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
SMILESCCCCCCCCCCCCCC1=NNCN1c1ccccc1F
InChIInChI=1S/C21H34FN3/c1-2-3-4-5-6-7-8-9-10-11-12-17-21-24-23-18-25(21)20-16-14-13-15-19(20)22/h13-16,23H,2-12,17-18H2,1H3
InChIKeyODCQJTGOVRUAMA-UHFFFAOYSA-N
MW347.52 g/mol
LogP6.21
Rot. Bonds13

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

4-(2-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole (PubChem CID 142660357) has the molecular formula C21H34FN3 and a molecular weight of 347.52 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
PubChem CID142660357
Molecular FormulaC21H34FN3
Molecular Weight347.52 g/mol
Exact Mass347.27
IUPAC Name4-(2-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
SMILESCCCCCCCCCCCCCC1=NNCN1c1ccccc1F
InChIInChI=1S/C21H34FN3/c1-2-3-4-5-6-7-8-9-10-11-12-17-21-24-23-18-25(21)20-16-14-13-15-19(20)22/h13-16,23H,2-12,17-18H2,1H3
InChIKeyODCQJTGOVRUAMA-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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Related Compounds

3-(3-tridecyl-1,5-dihydro-1,2,4-triazol-4-yl)pyridine
CID 54002306
4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
CID 54453976
4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
CID 141080645
4-(2-fluorophenyl)-5-heptyl-1H-pyrazol-3-amine
CID 63525723
1-fluoro-2-heptylbenzene
CID 20721019
4-(1-dodecylbenzimidazol-2-yl)-1-(2-fluorophenyl)pyrrolidin-2-one
CID 17003416
1-[4-(2-fluorophenyl)piperazin-1-yl]heptan-1-one
CID 3309376
3-[(2-chlorophenyl)methyl]-4-(2-methylphenyl)-1,5-dihydro-1,2,4-triazole
CID 142678386
N-butyl-4-[4-(2-fluorophenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-2-amine
CID 112923645
fluorobenzene;hexane
CID 158112243
4-[2-(aminomethyl)phenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
CID 174491010
4-methyl-3-undecyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 175193265

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 4-(2-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole (CID 142660357) is 4-(2-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 4-(2-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 4-(2-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole is CCCCCCCCCCCCCC1=NNCN1c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole?
The InChIKey is ODCQJTGOVRUAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN3/c1-2-3-4-5-6-7-8-9-10-11-12-17-21-24-23-18-25(21)20-16-14-13-15-19(20)22/h13-16,23H,2-12,17-18H2,1H3.
What are the key properties of 4-(2-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole?
4-(2-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-(2-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 142660357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).