3-[1-(2,6-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole

C13H15F2N3OS — CID 60514398

IUPAC3-[1-(2,6-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1SC(C)c1c(F)cccc1F
InChIInChI=1S/C13H15F2N3OS/c1-9(12-10(14)4-3-5-11(12)15)20-13-17-16-8-18(13)6-7-19-2/h3-5,8-9H,6-7H2,1-2H3
InChIKeySEQVXQWLYYEVQD-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.06
Rot. Bonds6

About 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole

3-[1-(2,6-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 60514398) has the molecular formula C13H15F2N3OS and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(2,6-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID60514398
Molecular FormulaC13H15F2N3OS
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3-[1-(2,6-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1SC(C)c1c(F)cccc1F
InChIInChI=1S/C13H15F2N3OS/c1-9(12-10(14)4-3-5-11(12)15)20-13-17-16-8-18(13)6-7-19-2/h3-5,8-9H,6-7H2,1-2H3
InChIKeySEQVXQWLYYEVQD-UHFFFAOYSA-N
XLogP3.06
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole (CID 60514398) is 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1cnnc1SC(C)c1c(F)cccc1F.
What is the InChIKey of 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is SEQVXQWLYYEVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3OS/c1-9(12-10(14)4-3-5-11(12)15)20-13-17-16-8-18(13)6-7-19-2/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
3-[1-(2,6-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 299.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 60514398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).