4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine

C16H14F2N4OS — CID 18141802

IUPAC4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCc2ccccc2OC(F)F)nnc1-c1ccncc1
InChIInChI=1S/C16H14F2N4OS/c1-22-14(11-6-8-19-9-7-11)20-21-16(22)24-10-12-4-2-3-5-13(12)23-15(17)18/h2-9,15H,10H2,1H3
InChIKeyDPDMAOMJWKJEEG-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.77
Rot. Bonds6

About 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine

4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 18141802) has the molecular formula C16H14F2N4OS and a molecular weight of 348.38 g/mol. Its IUPAC name is 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
PubChem CID18141802
Molecular FormulaC16H14F2N4OS
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Name4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCc2ccccc2OC(F)F)nnc1-c1ccncc1
InChIInChI=1S/C16H14F2N4OS/c1-22-14(11-6-8-19-9-7-11)20-21-16(22)24-10-12-4-2-3-5-13(12)23-15(17)18/h2-9,15H,10H2,1H3
InChIKeyDPDMAOMJWKJEEG-UHFFFAOYSA-N
XLogP3.77
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (CID 18141802) is 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is Cn1c(SCc2ccccc2OC(F)F)nnc1-c1ccncc1.
What is the InChIKey of 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is DPDMAOMJWKJEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4OS/c1-22-14(11-6-8-19-9-7-11)20-21-16(22)24-10-12-4-2-3-5-13(12)23-15(17)18/h2-9,15H,10H2,1H3.
What are the key properties of 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 348.38 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 18141802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).