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

C22H34FN3S — CID 174463147

IUPAC4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCCCCCCCCCCCCCC1=NNC(C=S)N1c1cccc(F)c1
InChIInChI=1S/C22H34FN3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-24-25-22(18-27)26(21)20-15-13-14-19(23)17-20/h13-15,17-18,22,25H,2-12,16H2,1H3
InChIKeyPMFQWHUWHJQSDF-UHFFFAOYSA-N
MW391.60 g/mol
LogP6.58
Rot. Bonds14

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

4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (PubChem CID 174463147) has the molecular formula C22H34FN3S and a molecular weight of 391.60 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.

Molecular Properties

Compound Name4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
PubChem CID174463147
Molecular FormulaC22H34FN3S
Molecular Weight391.60 g/mol
Exact Mass391.25
IUPAC Name4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCCCCCCCCCCCCCC1=NNC(C=S)N1c1cccc(F)c1
InChIInChI=1S/C22H34FN3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-24-25-22(18-27)26(21)20-15-13-14-19(23)17-20/h13-15,17-18,22,25H,2-12,16H2,1H3
InChIKeyPMFQWHUWHJQSDF-UHFFFAOYSA-N
XLogP6.58
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-5-carbothialdehyde?
The IUPAC name of 4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (CID 174463147) is 4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.
What is the SMILES notation for 4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The canonical SMILES for 4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is CCCCCCCCCCCCCC1=NNC(C=S)N1c1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The InChIKey is PMFQWHUWHJQSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-24-25-22(18-27)26(21)20-15-13-14-19(23)17-20/h13-15,17-18,22,25H,2-12,16H2,1H3.
What are the key properties of 4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde has a molecular weight of 391.60 g/mol, XLogP of 6.58, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is sourced from PubChem (CID 174463147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).