3-(4-chloro-1-methylpyrazol-3-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione

C12H16ClN5S — CID 5170677

IUPAC3-(4-chloro-1-methylpyrazol-3-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESCn1cc(Cl)c(-c2n[nH]c(=S)n2C2CCCCC2)n1
InChIInChI=1S/C12H16ClN5S/c1-17-7-9(13)10(16-17)11-14-15-12(19)18(11)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,15,19)
InChIKeyXGVAWTQKZKKQJJ-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.50
Rot. Bonds2

About 3-(4-chloro-1-methylpyrazol-3-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione

3-(4-chloro-1-methylpyrazol-3-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 5170677) has the molecular formula C12H16ClN5S and a molecular weight of 297.81 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-3-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chloro-1-methylpyrazol-3-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID5170677
Molecular FormulaC12H16ClN5S
Molecular Weight297.81 g/mol
Exact Mass297.08
IUPAC Name3-(4-chloro-1-methylpyrazol-3-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESCn1cc(Cl)c(-c2n[nH]c(=S)n2C2CCCCC2)n1
InChIInChI=1S/C12H16ClN5S/c1-17-7-9(13)10(16-17)11-14-15-12(19)18(11)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,15,19)
InChIKeyXGVAWTQKZKKQJJ-UHFFFAOYSA-N
XLogP3.50
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.50
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-methylpyrazol-3-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chloro-1-methylpyrazol-3-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 5170677) is 3-(4-chloro-1-methylpyrazol-3-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-3-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chloro-1-methylpyrazol-3-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione is Cn1cc(Cl)c(-c2n[nH]c(=S)n2C2CCCCC2)n1.
What is the InChIKey of 3-(4-chloro-1-methylpyrazol-3-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XGVAWTQKZKKQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5S/c1-17-7-9(13)10(16-17)11-14-15-12(19)18(11)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,15,19).
What are the key properties of 3-(4-chloro-1-methylpyrazol-3-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
3-(4-chloro-1-methylpyrazol-3-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 297.81 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methylpyrazol-3-yl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5170677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).