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

C8H10ClN5S — CID 843674

IUPAC3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)c(-c2n[nH]c(=S)n2C)c1Cl
InChIInChI=1S/C8H10ClN5S/c1-4-5(9)6(14(3)12-4)7-10-11-8(15)13(7)2/h1-3H3,(H,11,15)
InChIKeyXXYYRMWTFCGQHP-UHFFFAOYSA-N
MW243.72 g/mol
LogP1.84
Rot. Bonds1

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

3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 843674) has the molecular formula C8H10ClN5S and a molecular weight of 243.72 g/mol. Its IUPAC name is 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID843674
Molecular FormulaC8H10ClN5S
Molecular Weight243.72 g/mol
Exact Mass243.03
IUPAC Name3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)c(-c2n[nH]c(=S)n2C)c1Cl
InChIInChI=1S/C8H10ClN5S/c1-4-5(9)6(14(3)12-4)7-10-11-8(15)13(7)2/h1-3H3,(H,11,15)
InChIKeyXXYYRMWTFCGQHP-UHFFFAOYSA-N
XLogP1.84
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 51.84
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-1,3-dimethylpyrazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 843674) is 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cc1nn(C)c(-c2n[nH]c(=S)n2C)c1Cl.
What is the InChIKey of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XXYYRMWTFCGQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5S/c1-4-5(9)6(14(3)12-4)7-10-11-8(15)13(7)2/h1-3H3,(H,11,15).
What are the key properties of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 243.72 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).