3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole

C15H15F2N5S — CID 17451835

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole
SMILESCCc1ccc(-c2nc(SCc3nccn3C(F)F)n[nH]2)cc1
InChIInChI=1S/C15H15F2N5S/c1-2-10-3-5-11(6-4-10)13-19-15(21-20-13)23-9-12-18-7-8-22(12)14(16)17/h3-8,14H,2,9H2,1H3,(H,19,20,21)
InChIKeyATBJHPIHQZHAKL-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.92
Rot. Bonds6

About 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole

3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole (PubChem CID 17451835) has the molecular formula C15H15F2N5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole
PubChem CID17451835
Molecular FormulaC15H15F2N5S
Molecular Weight335.38 g/mol
Exact Mass335.10
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole
SMILESCCc1ccc(-c2nc(SCc3nccn3C(F)F)n[nH]2)cc1
InChIInChI=1S/C15H15F2N5S/c1-2-10-3-5-11(6-4-10)13-19-15(21-20-13)23-9-12-18-7-8-22(12)14(16)17/h3-8,14H,2,9H2,1H3,(H,19,20,21)
InChIKeyATBJHPIHQZHAKL-UHFFFAOYSA-N
XLogP3.92
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole (CID 17451835) is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole is CCc1ccc(-c2nc(SCc3nccn3C(F)F)n[nH]2)cc1.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole?
The InChIKey is ATBJHPIHQZHAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N5S/c1-2-10-3-5-11(6-4-10)13-19-15(21-20-13)23-9-12-18-7-8-22(12)14(16)17/h3-8,14H,2,9H2,1H3,(H,19,20,21).
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole?
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole has a molecular weight of 335.38 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 17451835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).