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

C23H37N3OS — CID 174451736

IUPAC4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCCCCCCCCCCCCCC1=NNC(C=S)N1c1cccc(OC)c1
InChIInChI=1S/C23H37N3OS/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-24-25-23(19-28)26(22)20-15-14-16-21(18-20)27-2/h14-16,18-19,23,25H,3-13,17H2,1-2H3
InChIKeyKZZVTLNHSVRWLH-UHFFFAOYSA-N
MW403.64 g/mol
LogP6.45
Rot. Bonds15

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

4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (PubChem CID 174451736) has the molecular formula C23H37N3OS and a molecular weight of 403.64 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
PubChem CID174451736
Molecular FormulaC23H37N3OS
Molecular Weight403.64 g/mol
Exact Mass403.27
IUPAC Name4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCCCCCCCCCCCCCC1=NNC(C=S)N1c1cccc(OC)c1
InChIInChI=1S/C23H37N3OS/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-24-25-23(19-28)26(22)20-15-14-16-21(18-20)27-2/h14-16,18-19,23,25H,3-13,17H2,1-2H3
InChIKeyKZZVTLNHSVRWLH-UHFFFAOYSA-N
XLogP6.45
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.64
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The IUPAC name of 4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (CID 174451736) is 4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.
What is the SMILES notation for 4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The canonical SMILES for 4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is CCCCCCCCCCCCCC1=NNC(C=S)N1c1cccc(OC)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The InChIKey is KZZVTLNHSVRWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3OS/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-24-25-23(19-28)26(22)20-15-14-16-21(18-20)27-2/h14-16,18-19,23,25H,3-13,17H2,1-2H3.
What are the key properties of 4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde has a molecular weight of 403.64 g/mol, XLogP of 6.45, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is sourced from PubChem (CID 174451736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).