3-butyl-4-phenyl-1H-1,2,4-triazole-5-thione

C12H15N3S — CID 2214203

IUPAC3-butyl-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C12H15N3S/c1-2-3-9-11-13-14-12(16)15(11)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,16)
InChIKeyLBIZWNXMKDHFRJ-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.27
Rot. Bonds4

About 3-butyl-4-phenyl-1H-1,2,4-triazole-5-thione

3-butyl-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 2214203) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-butyl-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-butyl-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID2214203
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name3-butyl-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C12H15N3S/c1-2-3-9-11-13-14-12(16)15(11)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,16)
InChIKeyLBIZWNXMKDHFRJ-UHFFFAOYSA-N
XLogP3.27
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-butyl-4-phenyl-1H-1,2,4-triazole-5-thione (CID 2214203) is 3-butyl-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-butyl-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-butyl-4-phenyl-1H-1,2,4-triazole-5-thione is CCCCc1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-butyl-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LBIZWNXMKDHFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-2-3-9-11-13-14-12(16)15(11)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,16).
What are the key properties of 3-butyl-4-phenyl-1H-1,2,4-triazole-5-thione?
3-butyl-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 233.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2214203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).