4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole

C20H20FN3OS — CID 7989066

IUPAC4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(C3CC3)n2Cc2ccccc2)cc1F
InChIInChI=1S/C20H20FN3OS/c1-25-18-10-7-15(11-17(18)21)13-26-20-23-22-19(16-8-9-16)24(20)12-14-5-3-2-4-6-14/h2-7,10-11,16H,8-9,12-13H2,1H3
InChIKeyJHSJTFDPAMGBKH-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.64
Rot. Bonds7

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

4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 7989066) has the molecular formula C20H20FN3OS and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID7989066
Molecular FormulaC20H20FN3OS
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC Name4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(C3CC3)n2Cc2ccccc2)cc1F
InChIInChI=1S/C20H20FN3OS/c1-25-18-10-7-15(11-17(18)21)13-26-20-23-22-19(16-8-9-16)24(20)12-14-5-3-2-4-6-14/h2-7,10-11,16H,8-9,12-13H2,1H3
InChIKeyJHSJTFDPAMGBKH-UHFFFAOYSA-N
XLogP4.64
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 8522943
[(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252569
4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 46541275
4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4788379
4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 171395540
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 35985763
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841206
4-benzyl-3-cyclopropyl-5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole
CID 52747323
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 18129067
4-benzyl-3-cyclopropyl-5-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole
CID 52747324
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2633551
4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 55356566

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (CID 7989066) is 4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is COc1ccc(CSc2nnc(C3CC3)n2Cc2ccccc2)cc1F.
What is the InChIKey of 4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is JHSJTFDPAMGBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3OS/c1-25-18-10-7-15(11-17(18)21)13-26-20-23-22-19(16-8-9-16)24(20)12-14-5-3-2-4-6-14/h2-7,10-11,16H,8-9,12-13H2,1H3.
What are the key properties of 4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 369.47 g/mol, XLogP of 4.64, 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-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 7989066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).