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

C21H20F3N3OS — CID 52747324

IUPAC4-benzyl-3-cyclopropyl-5-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole
SMILESC[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3OS/c1-14(16-9-11-18(12-10-16)28-21(22,23)24)29-20-26-25-19(17-7-8-17)27(20)13-15-5-3-2-4-6-15/h2-6,9-12,14,17H,7-8,13H2,1H3/t14-/m0/s1
InChIKeyIJENAHQDUBLAJB-AWEZNQCLSA-N
MW419.47 g/mol
LogP5.96
Rot. Bonds7

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

4-benzyl-3-cyclopropyl-5-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole (PubChem CID 52747324) has the molecular formula C21H20F3N3OS and a molecular weight of 419.47 g/mol. Its IUPAC name is 4-benzyl-3-cyclopropyl-5-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-cyclopropyl-5-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole
PubChem CID52747324
Molecular FormulaC21H20F3N3OS
Molecular Weight419.47 g/mol
Exact Mass419.13
IUPAC Name4-benzyl-3-cyclopropyl-5-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole
SMILESC[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3OS/c1-14(16-9-11-18(12-10-16)28-21(22,23)24)29-20-26-25-19(17-7-8-17)27(20)13-15-5-3-2-4-6-15/h2-6,9-12,14,17H,7-8,13H2,1H3/t14-/m0/s1
InChIKeyIJENAHQDUBLAJB-AWEZNQCLSA-N
XLogP5.96
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-3-cyclopropyl-5-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzyl-3-cyclopropyl-5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole
CID 52747323
4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 46541275
(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
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-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-cyclopropyl-5-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole (CID 52747324) is 4-benzyl-3-cyclopropyl-5-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-cyclopropyl-5-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-cyclopropyl-5-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole is C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-benzyl-3-cyclopropyl-5-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole?
The InChIKey is IJENAHQDUBLAJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20F3N3OS/c1-14(16-9-11-18(12-10-16)28-21(22,23)24)29-20-26-25-19(17-7-8-17)27(20)13-15-5-3-2-4-6-15/h2-6,9-12,14,17H,7-8,13H2,1H3/t14-/m0/s1.
What are the key properties of 4-benzyl-3-cyclopropyl-5-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole?
4-benzyl-3-cyclopropyl-5-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole has a molecular weight of 419.47 g/mol, XLogP of 5.96, 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-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 52747324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).