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

C9H7ClFN3S — CID 107529167

IUPAC4-(2-chloro-5-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1-c1cc(F)ccc1Cl
InChIInChI=1S/C9H7ClFN3S/c1-5-12-13-9(15)14(5)8-4-6(11)2-3-7(8)10/h2-4H,1H3,(H,13,15)
InChIKeyZXCNRWDKADJESK-UHFFFAOYSA-N
MW243.69 g/mol
LogP3.03
Rot. Bonds1

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

4-(2-chloro-5-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 107529167) has the molecular formula C9H7ClFN3S and a molecular weight of 243.69 g/mol. Its IUPAC name is 4-(2-chloro-5-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-chloro-5-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID107529167
Molecular FormulaC9H7ClFN3S
Molecular Weight243.69 g/mol
Exact Mass243.00
IUPAC Name4-(2-chloro-5-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1-c1cc(F)ccc1Cl
InChIInChI=1S/C9H7ClFN3S/c1-5-12-13-9(15)14(5)8-4-6(11)2-3-7(8)10/h2-4H,1H3,(H,13,15)
InChIKeyZXCNRWDKADJESK-UHFFFAOYSA-N
XLogP3.03
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(2-chloro-5-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-chloro-5-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione (CID 107529167) is 4-(2-chloro-5-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-chloro-5-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-chloro-5-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1-c1cc(F)ccc1Cl.
What is the InChIKey of 4-(2-chloro-5-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZXCNRWDKADJESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3S/c1-5-12-13-9(15)14(5)8-4-6(11)2-3-7(8)10/h2-4H,1H3,(H,13,15).
What are the key properties of 4-(2-chloro-5-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
4-(2-chloro-5-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 243.69 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107529167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).