3-(difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

C13H9F2N3S2 — CID 829880

IUPAC3-(difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESFC(F)Sc1nnc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C13H9F2N3S2/c14-12(15)20-13-17-16-11(10-7-4-8-19-10)18(13)9-5-2-1-3-6-9/h1-8,12H
InChIKeyZGXDDPNRYRYWEP-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.31
Rot. Bonds4

About 3-(difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

3-(difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 829880) has the molecular formula C13H9F2N3S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-(difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID829880
Molecular FormulaC13H9F2N3S2
Molecular Weight309.37 g/mol
Exact Mass309.02
IUPAC Name3-(difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESFC(F)Sc1nnc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C13H9F2N3S2/c14-12(15)20-13-17-16-11(10-7-4-8-19-10)18(13)9-5-2-1-3-6-9/h1-8,12H
InChIKeyZGXDDPNRYRYWEP-UHFFFAOYSA-N
XLogP4.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-(difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (CID 829880) is 3-(difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is FC(F)Sc1nnc(-c2cccs2)n1-c1ccccc1.
What is the InChIKey of 3-(difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is ZGXDDPNRYRYWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3S2/c14-12(15)20-13-17-16-11(10-7-4-8-19-10)18(13)9-5-2-1-3-6-9/h1-8,12H.
What are the key properties of 3-(difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
3-(difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 309.37 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 829880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).