3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazole-5-thione

C10H9ClFN3S2 — CID 2800990

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(SCc2c(F)cccc2Cl)n[nH]c1=S
InChIInChI=1S/C10H9ClFN3S2/c1-15-9(16)13-14-10(15)17-5-6-7(11)3-2-4-8(6)12/h2-4H,5H2,1H3,(H,13,16)
InChIKeyKDTWXIXBBRHIRK-UHFFFAOYSA-N
MW289.79 g/mol
LogP3.56
Rot. Bonds3

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 2800990) has the molecular formula C10H9ClFN3S2 and a molecular weight of 289.79 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID2800990
Molecular FormulaC10H9ClFN3S2
Molecular Weight289.79 g/mol
Exact Mass288.99
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(SCc2c(F)cccc2Cl)n[nH]c1=S
InChIInChI=1S/C10H9ClFN3S2/c1-15-9(16)13-14-10(15)17-5-6-7(11)3-2-4-8(6)12/h2-4H,5H2,1H3,(H,13,16)
InChIKeyKDTWXIXBBRHIRK-UHFFFAOYSA-N
XLogP3.56
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 2800990) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(SCc2c(F)cccc2Cl)n[nH]c1=S.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is KDTWXIXBBRHIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3S2/c1-15-9(16)13-14-10(15)17-5-6-7(11)3-2-4-8(6)12/h2-4H,5H2,1H3,(H,13,16).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 289.79 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2800990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).