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

C14H12F3N5S — CID 17463911

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2nccn2C(F)F)nnc1-c1ccc(F)cc1
InChIInChI=1S/C14H12F3N5S/c1-21-12(9-2-4-10(15)5-3-9)19-20-14(21)23-8-11-18-6-7-22(11)13(16)17/h2-7,13H,8H2,1H3
InChIKeyPPVKJTMOFHITOC-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.51
Rot. Bonds5

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

3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole (PubChem CID 17463911) has the molecular formula C14H12F3N5S and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
PubChem CID17463911
Molecular FormulaC14H12F3N5S
Molecular Weight339.35 g/mol
Exact Mass339.08
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2nccn2C(F)F)nnc1-c1ccc(F)cc1
InChIInChI=1S/C14H12F3N5S/c1-21-12(9-2-4-10(15)5-3-9)19-20-14(21)23-8-11-18-6-7-22(11)13(16)17/h2-7,13H,8H2,1H3
InChIKeyPPVKJTMOFHITOC-UHFFFAOYSA-N
XLogP3.51
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole (CID 17463911) is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole is Cn1c(SCc2nccn2C(F)F)nnc1-c1ccc(F)cc1.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole?
The InChIKey is PPVKJTMOFHITOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5S/c1-21-12(9-2-4-10(15)5-3-9)19-20-14(21)23-8-11-18-6-7-22(11)13(16)17/h2-7,13H,8H2,1H3.
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole?
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole has a molecular weight of 339.35 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 17463911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).