4-benzyl-3-cyclopropyl-5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole

C21H21F2N3OS — CID 52747323

IUPAC4-benzyl-3-cyclopropyl-5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole
SMILESC[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H21F2N3OS/c1-14(16-9-11-18(12-10-16)27-20(22)23)28-21-25-24-19(17-7-8-17)26(21)13-15-5-3-2-4-6-15/h2-6,9-12,14,17,20H,7-8,13H2,1H3/t14-/m1/s1
InChIKeyAMYBOFVACFXMGZ-CQSZACIVSA-N
MW401.48 g/mol
LogP5.66
Rot. Bonds8

About 4-benzyl-3-cyclopropyl-5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole

4-benzyl-3-cyclopropyl-5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole (PubChem CID 52747323) has the molecular formula C21H21F2N3OS and a molecular weight of 401.48 g/mol. Its IUPAC name is 4-benzyl-3-cyclopropyl-5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-cyclopropyl-5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole
PubChem CID52747323
Molecular FormulaC21H21F2N3OS
Molecular Weight401.48 g/mol
Exact Mass401.14
IUPAC Name4-benzyl-3-cyclopropyl-5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole
SMILESC[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H21F2N3OS/c1-14(16-9-11-18(12-10-16)27-20(22)23)28-21-25-24-19(17-7-8-17)26(21)13-15-5-3-2-4-6-15/h2-6,9-12,14,17,20H,7-8,13H2,1H3/t14-/m1/s1
InChIKeyAMYBOFVACFXMGZ-CQSZACIVSA-N
XLogP5.66
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.48
LogP ≤ 55.66
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
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 7442745
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7989113
4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 46541275
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764023
4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 7989066
2-[(1S)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135744588
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7989050
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7442738
4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
CID 78764056
2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9437461
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7442837

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-cyclopropyl-5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-cyclopropyl-5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole (CID 52747323) is 4-benzyl-3-cyclopropyl-5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-cyclopropyl-5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-cyclopropyl-5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole is C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-benzyl-3-cyclopropyl-5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole?
The InChIKey is AMYBOFVACFXMGZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21F2N3OS/c1-14(16-9-11-18(12-10-16)27-20(22)23)28-21-25-24-19(17-7-8-17)26(21)13-15-5-3-2-4-6-15/h2-6,9-12,14,17,20H,7-8,13H2,1H3/t14-/m1/s1.
What are the key properties of 4-benzyl-3-cyclopropyl-5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole?
4-benzyl-3-cyclopropyl-5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole has a molecular weight of 401.48 g/mol, XLogP of 5.66, 8 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-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 52747323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).