3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-butyl-1H-1,2,4-triazole-5-thione

C11H16BrN5S — CID 4581353

IUPAC3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-butyl-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2nn(C)c(C)c2Br)n[nH]c1=S
InChIInChI=1S/C11H16BrN5S/c1-4-5-6-17-10(13-14-11(17)18)9-8(12)7(2)16(3)15-9/h4-6H2,1-3H3,(H,14,18)
InChIKeyUMDPOABUXWIIDZ-UHFFFAOYSA-N
MW330.26 g/mol
LogP3.21
Rot. Bonds4

About 3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-butyl-1H-1,2,4-triazole-5-thione

3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-butyl-1H-1,2,4-triazole-5-thione (PubChem CID 4581353) has the molecular formula C11H16BrN5S and a molecular weight of 330.26 g/mol. Its IUPAC name is 3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-butyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-butyl-1H-1,2,4-triazole-5-thione
PubChem CID4581353
Molecular FormulaC11H16BrN5S
Molecular Weight330.26 g/mol
Exact Mass329.03
IUPAC Name3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-butyl-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2nn(C)c(C)c2Br)n[nH]c1=S
InChIInChI=1S/C11H16BrN5S/c1-4-5-6-17-10(13-14-11(17)18)9-8(12)7(2)16(3)15-9/h4-6H2,1-3H3,(H,14,18)
InChIKeyUMDPOABUXWIIDZ-UHFFFAOYSA-N
XLogP3.21
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-butyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-butyl-1H-1,2,4-triazole-5-thione (CID 4581353) is 3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-butyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-butyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-butyl-1H-1,2,4-triazole-5-thione is CCCCn1c(-c2nn(C)c(C)c2Br)n[nH]c1=S.
What is the InChIKey of 3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-butyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UMDPOABUXWIIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN5S/c1-4-5-6-17-10(13-14-11(17)18)9-8(12)7(2)16(3)15-9/h4-6H2,1-3H3,(H,14,18).
What are the key properties of 3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-butyl-1H-1,2,4-triazole-5-thione?
3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-butyl-1H-1,2,4-triazole-5-thione has a molecular weight of 330.26 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-butyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4581353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).