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

C15H12F3N5S — CID 17453814

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
SMILESFc1ccc(/C=C/c2nc(SCc3nccn3C(F)F)n[nH]2)cc1
InChIInChI=1S/C15H12F3N5S/c16-11-4-1-10(2-5-11)3-6-12-20-15(22-21-12)24-9-13-19-7-8-23(13)14(17)18/h1-8,14H,9H2,(H,20,21,22)/b6-3+
InChIKeyBNNBFOXNXJWKHK-ZZXKWVIFSA-N
MW351.36 g/mol
LogP4.00
Rot. Bonds6

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

3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole (PubChem CID 17453814) has the molecular formula C15H12F3N5S and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
PubChem CID17453814
Molecular FormulaC15H12F3N5S
Molecular Weight351.36 g/mol
Exact Mass351.08
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
SMILESFc1ccc(/C=C/c2nc(SCc3nccn3C(F)F)n[nH]2)cc1
InChIInChI=1S/C15H12F3N5S/c16-11-4-1-10(2-5-11)3-6-12-20-15(22-21-12)24-9-13-19-7-8-23(13)14(17)18/h1-8,14H,9H2,(H,20,21,22)/b6-3+
InChIKeyBNNBFOXNXJWKHK-ZZXKWVIFSA-N
XLogP4.00
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 54.00
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-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole (CID 17453814) is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole is Fc1ccc(/C=C/c2nc(SCc3nccn3C(F)F)n[nH]2)cc1.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
The InChIKey is BNNBFOXNXJWKHK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H12F3N5S/c16-11-4-1-10(2-5-11)3-6-12-20-15(22-21-12)24-9-13-19-7-8-23(13)14(17)18/h1-8,14H,9H2,(H,20,21,22)/b6-3+.
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole has a molecular weight of 351.36 g/mol, XLogP of 4.00, 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-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 17453814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).