3-[1-(2,4-difluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole

C14H11F2N3S2 — CID 56684531

IUPAC3-[1-(2,4-difluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESCC(Sc1n[nH]c(-c2cccs2)n1)c1ccc(F)cc1F
InChIInChI=1S/C14H11F2N3S2/c1-8(10-5-4-9(15)7-11(10)16)21-14-17-13(18-19-14)12-3-2-6-20-12/h2-8H,1H3,(H,17,18,19)
InChIKeyKQLAODHOFCWCKD-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.66
Rot. Bonds4

About 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole

3-[1-(2,4-difluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 56684531) has the molecular formula C14H11F2N3S2 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(2,4-difluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID56684531
Molecular FormulaC14H11F2N3S2
Molecular Weight323.39 g/mol
Exact Mass323.04
IUPAC Name3-[1-(2,4-difluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESCC(Sc1n[nH]c(-c2cccs2)n1)c1ccc(F)cc1F
InChIInChI=1S/C14H11F2N3S2/c1-8(10-5-4-9(15)7-11(10)16)21-14-17-13(18-19-14)12-3-2-6-20-12/h2-8H,1H3,(H,17,18,19)
InChIKeyKQLAODHOFCWCKD-UHFFFAOYSA-N
XLogP4.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole (CID 56684531) is 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole is CC(Sc1n[nH]c(-c2cccs2)n1)c1ccc(F)cc1F.
What is the InChIKey of 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is KQLAODHOFCWCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3S2/c1-8(10-5-4-9(15)7-11(10)16)21-14-17-13(18-19-14)12-3-2-6-20-12/h2-8H,1H3,(H,17,18,19).
What are the key properties of 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
3-[1-(2,4-difluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 323.39 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 56684531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).