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

C10H12ClN5S — CID 17021300

IUPAC3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCc1c(Cl)c(-c2n[nH]c(=S)n2C2CC2)nn1C
InChIInChI=1S/C10H12ClN5S/c1-5-7(11)8(14-15(5)2)9-12-13-10(17)16(9)6-3-4-6/h6H,3-4H2,1-2H3,(H,13,17)
InChIKeyIEURMAWHFZWSGL-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.64
Rot. Bonds2

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

3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 17021300) has the molecular formula C10H12ClN5S and a molecular weight of 269.76 g/mol. Its IUPAC name is 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID17021300
Molecular FormulaC10H12ClN5S
Molecular Weight269.76 g/mol
Exact Mass269.05
IUPAC Name3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCc1c(Cl)c(-c2n[nH]c(=S)n2C2CC2)nn1C
InChIInChI=1S/C10H12ClN5S/c1-5-7(11)8(14-15(5)2)9-12-13-10(17)16(9)6-3-4-6/h6H,3-4H2,1-2H3,(H,13,17)
InChIKeyIEURMAWHFZWSGL-UHFFFAOYSA-N
XLogP2.64
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.64
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-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 17021300) is 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione is Cc1c(Cl)c(-c2n[nH]c(=S)n2C2CC2)nn1C.
What is the InChIKey of 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IEURMAWHFZWSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5S/c1-5-7(11)8(14-15(5)2)9-12-13-10(17)16(9)6-3-4-6/h6H,3-4H2,1-2H3,(H,13,17).
What are the key properties of 3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 269.76 g/mol, XLogP of 2.64, 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-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17021300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).