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

C10H10FN3S — CID 4247239

IUPAC3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1cccc(F)c1
InChIInChI=1S/C10H10FN3S/c1-14-7-12-13-10(14)15-6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3
InChIKeyYRZDIGKQWSAPRY-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.25
Rot. Bonds3

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

3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 4247239) has the molecular formula C10H10FN3S and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID4247239
Molecular FormulaC10H10FN3S
Molecular Weight223.28 g/mol
Exact Mass223.06
IUPAC Name3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1cccc(F)c1
InChIInChI=1S/C10H10FN3S/c1-14-7-12-13-10(14)15-6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3
InChIKeyYRZDIGKQWSAPRY-UHFFFAOYSA-N
XLogP2.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 4247239) is 3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1cnnc1SCc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is YRZDIGKQWSAPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3S/c1-14-7-12-13-10(14)15-6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3.
What are the key properties of 3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 223.28 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 4247239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).