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

C10H10FN3S — CID 724565

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SCc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C10H10FN3S/c1-7-12-10(14-13-7)15-6-8-2-4-9(11)5-3-8/h2-5H,6H2,1H3,(H,12,13,14)
InChIKeyLTDOWKQPBKOUAR-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.54
Rot. Bonds3

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

3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 724565) has the molecular formula C10H10FN3S and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
PubChem CID724565
Molecular FormulaC10H10FN3S
Molecular Weight223.28 g/mol
Exact Mass223.06
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SCc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C10H10FN3S/c1-7-12-10(14-13-7)15-6-8-2-4-9(11)5-3-8/h2-5H,6H2,1H3,(H,12,13,14)
InChIKeyLTDOWKQPBKOUAR-UHFFFAOYSA-N
XLogP2.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (CID 724565) is 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is Cc1nc(SCc2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is LTDOWKQPBKOUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3S/c1-7-12-10(14-13-7)15-6-8-2-4-9(11)5-3-8/h2-5H,6H2,1H3,(H,12,13,14).
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 223.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 724565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).