3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

C11H16ClN5S — CID 4279202

IUPAC3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCc1c(Cl)c(-c2n[nH]c(=S)n2CC(C)C)nn1C
InChIInChI=1S/C11H16ClN5S/c1-6(2)5-17-10(13-14-11(17)18)9-8(12)7(3)16(4)15-9/h6H,5H2,1-4H3,(H,14,18)
InChIKeyIMZORTFUIXXCJD-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.96
Rot. Bonds3

About 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4279202) has the molecular formula C11H16ClN5S and a molecular weight of 285.80 g/mol. Its IUPAC name is 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID4279202
Molecular FormulaC11H16ClN5S
Molecular Weight285.80 g/mol
Exact Mass285.08
IUPAC Name3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCc1c(Cl)c(-c2n[nH]c(=S)n2CC(C)C)nn1C
InChIInChI=1S/C11H16ClN5S/c1-6(2)5-17-10(13-14-11(17)18)9-8(12)7(3)16(4)15-9/h6H,5H2,1-4H3,(H,14,18)
InChIKeyIMZORTFUIXXCJD-UHFFFAOYSA-N
XLogP2.96
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.96
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-chloro-1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 4279202) is 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is Cc1c(Cl)c(-c2n[nH]c(=S)n2CC(C)C)nn1C.
What is the InChIKey of 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IMZORTFUIXXCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5S/c1-6(2)5-17-10(13-14-11(17)18)9-8(12)7(3)16(4)15-9/h6H,5H2,1-4H3,(H,14,18).
What are the key properties of 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 285.80 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4279202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).