5-(4-pentylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

C13H17N3S — CID 2737110

IUPAC5-(4-pentylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCCCCc1ccc(-c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C13H17N3S/c1-2-3-4-5-10-6-8-11(9-7-10)12-14-13(17)16-15-12/h6-9H,2-5H2,1H3,(H2,14,15,16,17)
InChIKeyQJXDYMISGLBANE-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.87
Rot. Bonds5

About 5-(4-pentylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(4-pentylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 2737110) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 5-(4-pentylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-pentylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID2737110
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name5-(4-pentylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCCCCc1ccc(-c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C13H17N3S/c1-2-3-4-5-10-6-8-11(9-7-10)12-14-13(17)16-15-12/h6-9H,2-5H2,1H3,(H2,14,15,16,17)
InChIKeyQJXDYMISGLBANE-UHFFFAOYSA-N
XLogP3.87
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-(4-pentylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-pentylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 2737110) is 5-(4-pentylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-pentylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-pentylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is CCCCCc1ccc(-c2nc(=S)[nH][nH]2)cc1.
What is the InChIKey of 5-(4-pentylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is QJXDYMISGLBANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-3-4-5-10-6-8-11(9-7-10)12-14-13(17)16-15-12/h6-9H,2-5H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-(4-pentylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(4-pentylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 247.37 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pentylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 2737110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).