4-butyl-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione

C8H16N3S+ — CID 14849506

IUPAC4-butyl-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione
SMILESCCCC[n+]1c(C)n(C)[nH]c1=S
InChIInChI=1S/C8H15N3S/c1-4-5-6-11-7(2)10(3)9-8(11)12/h4-6H2,1-3H3/p+1
InChIKeyCNZBCDVTQWWVLY-UHFFFAOYSA-O
MW186.30 g/mol
LogP1.48
Rot. Bonds3

About 4-butyl-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione

4-butyl-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione (PubChem CID 14849506) has the molecular formula C8H16N3S+ and a molecular weight of 186.30 g/mol. Its IUPAC name is 4-butyl-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione.

Molecular Properties

Compound Name4-butyl-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione
PubChem CID14849506
Molecular FormulaC8H16N3S+
Molecular Weight186.30 g/mol
Exact Mass186.11
IUPAC Name4-butyl-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione
SMILESCCCC[n+]1c(C)n(C)[nH]c1=S
InChIInChI=1S/C8H15N3S/c1-4-5-6-11-7(2)10(3)9-8(11)12/h4-6H2,1-3H3/p+1
InChIKeyCNZBCDVTQWWVLY-UHFFFAOYSA-O
XLogP1.48
TPSA24.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione?
The IUPAC name of 4-butyl-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione (CID 14849506) is 4-butyl-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione.
What is the SMILES notation for 4-butyl-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione?
The canonical SMILES for 4-butyl-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione is CCCC[n+]1c(C)n(C)[nH]c1=S.
What is the InChIKey of 4-butyl-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione?
The InChIKey is CNZBCDVTQWWVLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15N3S/c1-4-5-6-11-7(2)10(3)9-8(11)12/h4-6H2,1-3H3/p+1.
What are the key properties of 4-butyl-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione?
4-butyl-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione has a molecular weight of 186.30 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione is sourced from PubChem (CID 14849506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).