4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione

C6H10ClN3S — CID 23459241

IUPAC4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1CCCCCl
InChIInChI=1S/C6H10ClN3S/c7-3-1-2-4-10-5-8-9-6(10)11/h5H,1-4H2,(H,9,11)
InChIKeyBGQJJVXIAUFVHO-UHFFFAOYSA-N
MW191.69 g/mol
LogP1.96
Rot. Bonds4

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

4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione (PubChem CID 23459241) has the molecular formula C6H10ClN3S and a molecular weight of 191.69 g/mol. Its IUPAC name is 4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione
PubChem CID23459241
Molecular FormulaC6H10ClN3S
Molecular Weight191.69 g/mol
Exact Mass191.03
IUPAC Name4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1CCCCCl
InChIInChI=1S/C6H10ClN3S/c7-3-1-2-4-10-5-8-9-6(10)11/h5H,1-4H2,(H,9,11)
InChIKeyBGQJJVXIAUFVHO-UHFFFAOYSA-N
XLogP1.96
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.69
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-chlorobutyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione (CID 23459241) is 4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1CCCCCl.
What is the InChIKey of 4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BGQJJVXIAUFVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN3S/c7-3-1-2-4-10-5-8-9-6(10)11/h5H,1-4H2,(H,9,11).
What are the key properties of 4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione?
4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 191.69 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 23459241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).