ethyl N-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate

C20H19FN4O3S — CID 7284026

IUPACethyl N-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1
InChIInChI=1S/C20H19FN4O3S/c1-2-28-20(27)22-17(26)13-29-19-24-23-18(15-10-6-7-11-16(15)21)25(19)12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,22,26,27)
InChIKeyPRFZWKJBQZRJBX-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.50
Rot. Bonds7

About ethyl N-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate

ethyl N-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate (PubChem CID 7284026) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl N-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
PubChem CID7284026
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Nameethyl N-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1
InChIInChI=1S/C20H19FN4O3S/c1-2-28-20(27)22-17(26)13-29-19-24-23-18(15-10-6-7-11-16(15)21)25(19)12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,22,26,27)
InChIKeyPRFZWKJBQZRJBX-UHFFFAOYSA-N
XLogP3.50
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2680194
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2680251
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 2680239
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41320122
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 4842291
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 2454668
N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 2105434
4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide
CID 4850739
ethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7184095
N-benzyl-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2578085
N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2078178
2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 3896369

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate (CID 7284026) is ethyl N-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate is CCOC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1.
What is the InChIKey of ethyl N-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The InChIKey is PRFZWKJBQZRJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-2-28-20(27)22-17(26)13-29-19-24-23-18(15-10-6-7-11-16(15)21)25(19)12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,22,26,27).
What are the key properties of ethyl N-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
ethyl N-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate has a molecular weight of 414.46 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate is sourced from PubChem (CID 7284026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).