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

C9H12ClN5S — CID 842836

IUPAC3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2nn(C)c(C)c2Cl)n[nH]c1=S
InChIInChI=1S/C9H12ClN5S/c1-4-15-8(11-12-9(15)16)7-6(10)5(2)14(3)13-7/h4H2,1-3H3,(H,12,16)
InChIKeyJETJARLUFXKWGL-UHFFFAOYSA-N
MW257.75 g/mol
LogP2.32
Rot. Bonds2

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

3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 842836) has the molecular formula C9H12ClN5S and a molecular weight of 257.75 g/mol. Its IUPAC name is 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID842836
Molecular FormulaC9H12ClN5S
Molecular Weight257.75 g/mol
Exact Mass257.05
IUPAC Name3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2nn(C)c(C)c2Cl)n[nH]c1=S
InChIInChI=1S/C9H12ClN5S/c1-4-15-8(11-12-9(15)16)7-6(10)5(2)14(3)13-7/h4H2,1-3H3,(H,12,16)
InChIKeyJETJARLUFXKWGL-UHFFFAOYSA-N
XLogP2.32
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.75
LogP ≤ 52.32
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-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 842836) is 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2nn(C)c(C)c2Cl)n[nH]c1=S.
What is the InChIKey of 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JETJARLUFXKWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5S/c1-4-15-8(11-12-9(15)16)7-6(10)5(2)14(3)13-7/h4H2,1-3H3,(H,12,16).
What are the key properties of 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 257.75 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 842836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).