3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione

C15H22BrN5S — CID 1000230

IUPAC3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESCc1nn(CCc2n[nH]c(=S)n2C2CCCCC2)c(C)c1Br
InChIInChI=1S/C15H22BrN5S/c1-10-14(16)11(2)20(19-10)9-8-13-17-18-15(22)21(13)12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,18,22)
InChIKeyJZKBXZYPPGLRQN-UHFFFAOYSA-N
MW384.35 g/mol
LogP4.26
Rot. Bonds4

About 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione

3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 1000230) has the molecular formula C15H22BrN5S and a molecular weight of 384.35 g/mol. Its IUPAC name is 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID1000230
Molecular FormulaC15H22BrN5S
Molecular Weight384.35 g/mol
Exact Mass383.08
IUPAC Name3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESCc1nn(CCc2n[nH]c(=S)n2C2CCCCC2)c(C)c1Br
InChIInChI=1S/C15H22BrN5S/c1-10-14(16)11(2)20(19-10)9-8-13-17-18-15(22)21(13)12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,18,22)
InChIKeyJZKBXZYPPGLRQN-UHFFFAOYSA-N
XLogP4.26
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 54.26
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-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 1000230) is 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione is Cc1nn(CCc2n[nH]c(=S)n2C2CCCCC2)c(C)c1Br.
What is the InChIKey of 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JZKBXZYPPGLRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN5S/c1-10-14(16)11(2)20(19-10)9-8-13-17-18-15(22)21(13)12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,18,22).
What are the key properties of 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 384.35 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1000230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).