4-(2,4-difluoro-3-methoxyphenyl)-1-(2-methylsulfonylethyl)triazole

C12H13F2N3O3S — CID 72877718

IUPAC4-(2,4-difluoro-3-methoxyphenyl)-1-(2-methylsulfonylethyl)triazole
SMILESCOc1c(F)ccc(-c2cn(CCS(C)(=O)=O)nn2)c1F
InChIInChI=1S/C12H13F2N3O3S/c1-20-12-9(13)4-3-8(11(12)14)10-7-17(16-15-10)5-6-21(2,18)19/h3-4,7H,5-6H2,1-2H3
InChIKeyPJOCYMXVYGBPNO-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.28
Rot. Bonds5

About 4-(2,4-difluoro-3-methoxyphenyl)-1-(2-methylsulfonylethyl)triazole

4-(2,4-difluoro-3-methoxyphenyl)-1-(2-methylsulfonylethyl)triazole (PubChem CID 72877718) has the molecular formula C12H13F2N3O3S and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-(2,4-difluoro-3-methoxyphenyl)-1-(2-methylsulfonylethyl)triazole.

Molecular Properties

Compound Name4-(2,4-difluoro-3-methoxyphenyl)-1-(2-methylsulfonylethyl)triazole
PubChem CID72877718
Molecular FormulaC12H13F2N3O3S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name4-(2,4-difluoro-3-methoxyphenyl)-1-(2-methylsulfonylethyl)triazole
SMILESCOc1c(F)ccc(-c2cn(CCS(C)(=O)=O)nn2)c1F
InChIInChI=1S/C12H13F2N3O3S/c1-20-12-9(13)4-3-8(11(12)14)10-7-17(16-15-10)5-6-21(2,18)19/h3-4,7H,5-6H2,1-2H3
InChIKeyPJOCYMXVYGBPNO-UHFFFAOYSA-N
XLogP1.28
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoro-3-methoxyphenyl)-1-(2-methylsulfonylethyl)triazole?
The IUPAC name of 4-(2,4-difluoro-3-methoxyphenyl)-1-(2-methylsulfonylethyl)triazole (CID 72877718) is 4-(2,4-difluoro-3-methoxyphenyl)-1-(2-methylsulfonylethyl)triazole.
What is the SMILES notation for 4-(2,4-difluoro-3-methoxyphenyl)-1-(2-methylsulfonylethyl)triazole?
The canonical SMILES for 4-(2,4-difluoro-3-methoxyphenyl)-1-(2-methylsulfonylethyl)triazole is COc1c(F)ccc(-c2cn(CCS(C)(=O)=O)nn2)c1F.
What is the InChIKey of 4-(2,4-difluoro-3-methoxyphenyl)-1-(2-methylsulfonylethyl)triazole?
The InChIKey is PJOCYMXVYGBPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O3S/c1-20-12-9(13)4-3-8(11(12)14)10-7-17(16-15-10)5-6-21(2,18)19/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-(2,4-difluoro-3-methoxyphenyl)-1-(2-methylsulfonylethyl)triazole?
4-(2,4-difluoro-3-methoxyphenyl)-1-(2-methylsulfonylethyl)triazole has a molecular weight of 317.32 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoro-3-methoxyphenyl)-1-(2-methylsulfonylethyl)triazole is sourced from PubChem (CID 72877718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).