4-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione

C12H23N3S — CID 114753130

IUPAC4-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCc1n[nH]c(=S)n1C(C)(C)C
InChIInChI=1S/C12H23N3S/c1-5-6-7-8-9-10-13-14-11(16)15(10)12(2,3)4/h5-9H2,1-4H3,(H,14,16)
InChIKeyMOTILMMKAAIKNN-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.82
Rot. Bonds5

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

4-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione (PubChem CID 114753130) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 4-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione
PubChem CID114753130
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name4-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCc1n[nH]c(=S)n1C(C)(C)C
InChIInChI=1S/C12H23N3S/c1-5-6-7-8-9-10-13-14-11(16)15(10)12(2,3)4/h5-9H2,1-4H3,(H,14,16)
InChIKeyMOTILMMKAAIKNN-UHFFFAOYSA-N
XLogP3.82
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.82
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-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione (CID 114753130) is 4-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione is CCCCCCc1n[nH]c(=S)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MOTILMMKAAIKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-5-6-7-8-9-10-13-14-11(16)15(10)12(2,3)4/h5-9H2,1-4H3,(H,14,16).
What are the key properties of 4-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 241.40 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114753130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).