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

C11H12FN3OS — CID 947437

IUPAC3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(CSc2nncn2C)cc1F
InChIInChI=1S/C11H12FN3OS/c1-15-7-13-14-11(15)17-6-8-3-4-10(16-2)9(12)5-8/h3-5,7H,6H2,1-2H3
InChIKeyXFLQPXRIGZIKTQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.26
Rot. Bonds4

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

3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 947437) has the molecular formula C11H12FN3OS and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID947437
Molecular FormulaC11H12FN3OS
Molecular Weight253.30 g/mol
Exact Mass253.07
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(CSc2nncn2C)cc1F
InChIInChI=1S/C11H12FN3OS/c1-15-7-13-14-11(15)17-6-8-3-4-10(16-2)9(12)5-8/h3-5,7H,6H2,1-2H3
InChIKeyXFLQPXRIGZIKTQ-UHFFFAOYSA-N
XLogP2.26
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 947437) is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is COc1ccc(CSc2nncn2C)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is XFLQPXRIGZIKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3OS/c1-15-7-13-14-11(15)17-6-8-3-4-10(16-2)9(12)5-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 253.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 947437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).