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

C42H74FN3S — CID 174490917

IUPAC4-(3-fluorophenyl)-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=NNC(C=S)N1c1cccc(F)c1
InChIInChI=1S/C42H74FN3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-41-44-45-42(38-47)46(41)40-35-33-34-39(43)37-40/h33-35,37-38,42,45H,2-32,36H2,1H3
InChIKeyAIDRJHKZUGYIRR-UHFFFAOYSA-N
MW672.14 g/mol
LogP14.38
Rot. Bonds34

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

4-(3-fluorophenyl)-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (PubChem CID 174490917) has the molecular formula C42H74FN3S and a molecular weight of 672.14 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.

Molecular Properties

Compound Name4-(3-fluorophenyl)-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
PubChem CID174490917
Molecular FormulaC42H74FN3S
Molecular Weight672.14 g/mol
Exact Mass671.56
IUPAC Name4-(3-fluorophenyl)-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=NNC(C=S)N1c1cccc(F)c1
InChIInChI=1S/C42H74FN3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-41-44-45-42(38-47)46(41)40-35-33-34-39(43)37-40/h33-35,37-38,42,45H,2-32,36H2,1H3
InChIKeyAIDRJHKZUGYIRR-UHFFFAOYSA-N
XLogP14.38
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.14
LogP ≤ 514.38
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-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The IUPAC name of 4-(3-fluorophenyl)-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (CID 174490917) is 4-(3-fluorophenyl)-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.
What is the SMILES notation for 4-(3-fluorophenyl)-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The canonical SMILES for 4-(3-fluorophenyl)-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=NNC(C=S)N1c1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenyl)-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The InChIKey is AIDRJHKZUGYIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74FN3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-41-44-45-42(38-47)46(41)40-35-33-34-39(43)37-40/h33-35,37-38,42,45H,2-32,36H2,1H3.
What are the key properties of 4-(3-fluorophenyl)-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
4-(3-fluorophenyl)-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde has a molecular weight of 672.14 g/mol, XLogP of 14.38, 34 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is sourced from PubChem (CID 174490917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).