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

C15H13F2N3S2 — CID 973046

IUPAC3-(difluoromethylsulfanyl)-4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESCc1cccc(-n2c(SC(F)F)nnc2-c2cccs2)c1C
InChIInChI=1S/C15H13F2N3S2/c1-9-5-3-6-11(10(9)2)20-13(12-7-4-8-21-12)18-19-15(20)22-14(16)17/h3-8,14H,1-2H3
InChIKeyXZWMVHXKDWHZBZ-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.93
Rot. Bonds4

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

3-(difluoromethylsulfanyl)-4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 973046) has the molecular formula C15H13F2N3S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-(difluoromethylsulfanyl)-4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethylsulfanyl)-4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazole
PubChem CID973046
Molecular FormulaC15H13F2N3S2
Molecular Weight337.42 g/mol
Exact Mass337.05
IUPAC Name3-(difluoromethylsulfanyl)-4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESCc1cccc(-n2c(SC(F)F)nnc2-c2cccs2)c1C
InChIInChI=1S/C15H13F2N3S2/c1-9-5-3-6-11(10(9)2)20-13(12-7-4-8-21-12)18-19-15(20)22-14(16)17/h3-8,14H,1-2H3
InChIKeyXZWMVHXKDWHZBZ-UHFFFAOYSA-N
XLogP4.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfanyl)-4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-(difluoromethylsulfanyl)-4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazole (CID 973046) is 3-(difluoromethylsulfanyl)-4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethylsulfanyl)-4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethylsulfanyl)-4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazole is Cc1cccc(-n2c(SC(F)F)nnc2-c2cccs2)c1C.
What is the InChIKey of 3-(difluoromethylsulfanyl)-4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is XZWMVHXKDWHZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3S2/c1-9-5-3-6-11(10(9)2)20-13(12-7-4-8-21-12)18-19-15(20)22-14(16)17/h3-8,14H,1-2H3.
What are the key properties of 3-(difluoromethylsulfanyl)-4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazole?
3-(difluoromethylsulfanyl)-4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 337.42 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfanyl)-4-(2,3-dimethylphenyl)-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 973046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).