4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole

C20H18F3N3OS — CID 46541275

IUPAC4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESFC(F)(F)Oc1ccc(CSc2nnc(C3CC3)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H18F3N3OS/c21-20(22,23)27-17-10-6-15(7-11-17)13-28-19-25-24-18(16-8-9-16)26(19)12-14-4-2-1-3-5-14/h1-7,10-11,16H,8-9,12-13H2
InChIKeyVVJMKNONVUTKLD-UHFFFAOYSA-N
MW405.45 g/mol
LogP5.39
Rot. Bonds7

About 4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole

4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 46541275) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is 4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID46541275
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC Name4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESFC(F)(F)Oc1ccc(CSc2nnc(C3CC3)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H18F3N3OS/c21-20(22,23)27-17-10-6-15(7-11-17)13-28-19-25-24-18(16-8-9-16)26(19)12-14-4-2-1-3-5-14/h1-7,10-11,16H,8-9,12-13H2
InChIKeyVVJMKNONVUTKLD-UHFFFAOYSA-N
XLogP5.39
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-3-cyclopropyl-5-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole
CID 52747324
3,4-dicyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 55543671
4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 7989066
4-benzyl-3-cyclopropyl-5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole
CID 52747323
4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4788379
N-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46593899
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32627243
3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799246
4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 31716720
3-benzyl-5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38870953
4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 171395540
1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazole
CID 52561620

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole (CID 46541275) is 4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole is FC(F)(F)Oc1ccc(CSc2nnc(C3CC3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is VVJMKNONVUTKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c21-20(22,23)27-17-10-6-15(7-11-17)13-28-19-25-24-18(16-8-9-16)26(19)12-14-4-2-1-3-5-14/h1-7,10-11,16H,8-9,12-13H2.
What are the key properties of 4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 405.45 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 46541275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).