4-(4-phenyltridecan-5-yl)-1H-1,2,4-triazole-5-thione

C21H33N3S — CID 91262498

IUPAC4-(4-phenyltridecan-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCC(C(CCC)c1ccccc1)n1cn[nH]c1=S
InChIInChI=1S/C21H33N3S/c1-3-5-6-7-8-12-16-20(24-17-22-23-21(24)25)19(13-4-2)18-14-10-9-11-15-18/h9-11,14-15,17,19-20H,3-8,12-13,16H2,1-2H3,(H,23,25)
InChIKeyDRZIEKJUCAIOHW-UHFFFAOYSA-N
MW359.58 g/mol
LogP6.82
Rot. Bonds12

About 4-(4-phenyltridecan-5-yl)-1H-1,2,4-triazole-5-thione

4-(4-phenyltridecan-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 91262498) has the molecular formula C21H33N3S and a molecular weight of 359.58 g/mol. Its IUPAC name is 4-(4-phenyltridecan-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-phenyltridecan-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID91262498
Molecular FormulaC21H33N3S
Molecular Weight359.58 g/mol
Exact Mass359.24
IUPAC Name4-(4-phenyltridecan-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCC(C(CCC)c1ccccc1)n1cn[nH]c1=S
InChIInChI=1S/C21H33N3S/c1-3-5-6-7-8-12-16-20(24-17-22-23-21(24)25)19(13-4-2)18-14-10-9-11-15-18/h9-11,14-15,17,19-20H,3-8,12-13,16H2,1-2H3,(H,23,25)
InChIKeyDRZIEKJUCAIOHW-UHFFFAOYSA-N
XLogP6.82
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.58
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(4-phenyltridecan-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-phenyltridecan-5-yl)-1H-1,2,4-triazole-5-thione (CID 91262498) is 4-(4-phenyltridecan-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-phenyltridecan-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-phenyltridecan-5-yl)-1H-1,2,4-triazole-5-thione is CCCCCCCCC(C(CCC)c1ccccc1)n1cn[nH]c1=S.
What is the InChIKey of 4-(4-phenyltridecan-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DRZIEKJUCAIOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3S/c1-3-5-6-7-8-12-16-20(24-17-22-23-21(24)25)19(13-4-2)18-14-10-9-11-15-18/h9-11,14-15,17,19-20H,3-8,12-13,16H2,1-2H3,(H,23,25).
What are the key properties of 4-(4-phenyltridecan-5-yl)-1H-1,2,4-triazole-5-thione?
4-(4-phenyltridecan-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 359.58 g/mol, XLogP of 6.82, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenyltridecan-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 91262498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).