N-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

C21H19F3N4O2S — CID 46593899

IUPACN-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(SCc3ccc(OC(F)(F)F)cc3)nnc2C2CC2)c1
InChIInChI=1S/C21H19F3N4O2S/c1-13(29)25-16-3-2-4-17(11-16)28-19(15-7-8-15)26-27-20(28)31-12-14-5-9-18(10-6-14)30-21(22,23)24/h2-6,9-11,15H,7-8,12H2,1H3,(H,25,29)
InChIKeyXDTIMZFITFXIBQ-UHFFFAOYSA-N
MW448.47 g/mol
LogP5.29
Rot. Bonds7

About N-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 46593899) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID46593899
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC NameN-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(SCc3ccc(OC(F)(F)F)cc3)nnc2C2CC2)c1
InChIInChI=1S/C21H19F3N4O2S/c1-13(29)25-16-3-2-4-17(11-16)28-19(15-7-8-15)26-27-20(28)31-12-14-5-9-18(10-6-14)30-21(22,23)24/h2-6,9-11,15H,7-8,12H2,1H3,(H,25,29)
InChIKeyXDTIMZFITFXIBQ-UHFFFAOYSA-N
XLogP5.29
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (CID 46593899) is N-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(SCc3ccc(OC(F)(F)F)cc3)nnc2C2CC2)c1.
What is the InChIKey of N-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is XDTIMZFITFXIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c1-13(29)25-16-3-2-4-17(11-16)28-19(15-7-8-15)26-27-20(28)31-12-14-5-9-18(10-6-14)30-21(22,23)24/h2-6,9-11,15H,7-8,12H2,1H3,(H,25,29).
What are the key properties of N-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 448.47 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 46593899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).