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

C12H9ClFN5S — CID 1229909

IUPAC3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCn1cc(Cl)c(-c2n[nH]c(=S)n2-c2ccc(F)cc2)n1
InChIInChI=1S/C12H9ClFN5S/c1-18-6-9(13)10(17-18)11-15-16-12(20)19(11)8-4-2-7(14)3-5-8/h2-6H,1H3,(H,16,20)
InChIKeyDRFSWJGUMKFEGL-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.12
Rot. Bonds2

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

3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1229909) has the molecular formula C12H9ClFN5S and a molecular weight of 309.76 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID1229909
Molecular FormulaC12H9ClFN5S
Molecular Weight309.76 g/mol
Exact Mass309.03
IUPAC Name3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCn1cc(Cl)c(-c2n[nH]c(=S)n2-c2ccc(F)cc2)n1
InChIInChI=1S/C12H9ClFN5S/c1-18-6-9(13)10(17-18)11-15-16-12(20)19(11)8-4-2-7(14)3-5-8/h2-6H,1H3,(H,16,20)
InChIKeyDRFSWJGUMKFEGL-UHFFFAOYSA-N
XLogP3.12
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 1839212
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CID 752855
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CID 842675
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CID 4151261
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CID 4302597
CID 4302597
CID 843878
CID 843878
CID 1000519
CID 1000519
CID 752826
CID 752826
CID 752859
CID 752859
CID 842639
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CID 4189487
CID 4189487
CID 4610881
CID 4610881

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 1229909) is 3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is Cn1cc(Cl)c(-c2n[nH]c(=S)n2-c2ccc(F)cc2)n1.
What is the InChIKey of 3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DRFSWJGUMKFEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN5S/c1-18-6-9(13)10(17-18)11-15-16-12(20)19(11)8-4-2-7(14)3-5-8/h2-6H,1H3,(H,16,20).
What are the key properties of 3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
3-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 309.76 g/mol, XLogP of 3.12, 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-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1229909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).