3-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylsulfanyl]-4-methyl-5-propan-2-yl-1,2,4-triazole

C19H19F2N3OS — CID 86975060

IUPAC3-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylsulfanyl]-4-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(SCc2ccc(Oc3ccccc3F)c(F)c2)n1C
InChIInChI=1S/C19H19F2N3OS/c1-12(2)18-22-23-19(24(18)3)26-11-13-8-9-17(15(21)10-13)25-16-7-5-4-6-14(16)20/h4-10,12H,11H2,1-3H3
InChIKeyBTDABZDZRZNWKN-UHFFFAOYSA-N
MW375.44 g/mol
LogP5.30
Rot. Bonds6

About 3-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylsulfanyl]-4-methyl-5-propan-2-yl-1,2,4-triazole

3-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylsulfanyl]-4-methyl-5-propan-2-yl-1,2,4-triazole (PubChem CID 86975060) has the molecular formula C19H19F2N3OS and a molecular weight of 375.44 g/mol. Its IUPAC name is 3-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylsulfanyl]-4-methyl-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylsulfanyl]-4-methyl-5-propan-2-yl-1,2,4-triazole
PubChem CID86975060
Molecular FormulaC19H19F2N3OS
Molecular Weight375.44 g/mol
Exact Mass375.12
IUPAC Name3-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylsulfanyl]-4-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(SCc2ccc(Oc3ccccc3F)c(F)c2)n1C
InChIInChI=1S/C19H19F2N3OS/c1-12(2)18-22-23-19(24(18)3)26-11-13-8-9-17(15(21)10-13)25-16-7-5-4-6-14(16)20/h4-10,12H,11H2,1-3H3
InChIKeyBTDABZDZRZNWKN-UHFFFAOYSA-N
XLogP5.30
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.44
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylsulfanyl]-4-methyl-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylsulfanyl]-4-methyl-5-propan-2-yl-1,2,4-triazole (CID 86975060) is 3-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylsulfanyl]-4-methyl-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylsulfanyl]-4-methyl-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylsulfanyl]-4-methyl-5-propan-2-yl-1,2,4-triazole is CC(C)c1nnc(SCc2ccc(Oc3ccccc3F)c(F)c2)n1C.
What is the InChIKey of 3-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylsulfanyl]-4-methyl-5-propan-2-yl-1,2,4-triazole?
The InChIKey is BTDABZDZRZNWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3OS/c1-12(2)18-22-23-19(24(18)3)26-11-13-8-9-17(15(21)10-13)25-16-7-5-4-6-14(16)20/h4-10,12H,11H2,1-3H3.
What are the key properties of 3-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylsulfanyl]-4-methyl-5-propan-2-yl-1,2,4-triazole?
3-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylsulfanyl]-4-methyl-5-propan-2-yl-1,2,4-triazole has a molecular weight of 375.44 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylsulfanyl]-4-methyl-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 86975060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).