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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Related Compounds

2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2430859
3-Methylthio-4-phenyl-5-(2-thienyl)-1,2,4-triazole
CID 829881
4-[(4-Phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 1292696
3-(Oxan-2-ylmethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3000170
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzothiazine, 1-(2-thienyl)-
CID 2816685
2-((4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)-N-(2-F-PH)acetamide
CID 535375
3-Phenyl-5-(thiophen-2-yl)-4-(p-tolyl)-4H-1,2,4-triazole
CID 829417
ethyl {[4-phenyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 746366
N-(2-fluorophenyl)-2-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 938229
N-phenyl-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2357568
2-[(4-Phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2605165
4-Phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 71521460

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).