propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H20FN3O2S — CID 7988763

IUPACpropan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C20H20FN3O2S/c1-14(2)26-18(25)13-27-20-23-22-19(16-8-10-17(21)11-9-16)24(20)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3
InChIKeyDTGRMTVUCVUUHI-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.18
Rot. Bonds7

About propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7988763) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7988763
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Namepropan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C20H20FN3O2S/c1-14(2)26-18(25)13-27-20-23-22-19(16-8-10-17(21)11-9-16)24(20)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3
InChIKeyDTGRMTVUCVUUHI-UHFFFAOYSA-N
XLogP4.18
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate 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

propan-2-yl 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23913696
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 24618559
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46690728
propan-2-yl 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55309856
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46810738
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3877381
propan-2-yl 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 1470410
propan-2-yl 2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7278214
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 27328758
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2465344
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 35985704

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7988763) is propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CC(C)OC(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1.
What is the InChIKey of propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is DTGRMTVUCVUUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-14(2)26-18(25)13-27-20-23-22-19(16-8-10-17(21)11-9-16)24(20)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3.
What are the key properties of propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 385.46 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7988763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).