3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide

C17H15BrFN5OS — CID 29173243

IUPAC3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESNn1c(SCCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1Br
InChIInChI=1S/C17H15BrFN5OS/c18-14-4-2-1-3-13(14)16-22-23-17(24(16)20)26-10-9-15(25)21-12-7-5-11(19)6-8-12/h1-8H,9-10,20H2,(H,21,25)
InChIKeyQCWHBEWTLXQHHC-UHFFFAOYSA-N
MW436.31 g/mol
LogP3.68
Rot. Bonds6

About 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide

3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 29173243) has the molecular formula C17H15BrFN5OS and a molecular weight of 436.31 g/mol. Its IUPAC name is 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
PubChem CID29173243
Molecular FormulaC17H15BrFN5OS
Molecular Weight436.31 g/mol
Exact Mass435.02
IUPAC Name3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESNn1c(SCCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1Br
InChIInChI=1S/C17H15BrFN5OS/c18-14-4-2-1-3-13(14)16-22-23-17(24(16)20)26-10-9-15(25)21-12-7-5-11(19)6-8-12/h1-8H,9-10,20H2,(H,21,25)
InChIKeyQCWHBEWTLXQHHC-UHFFFAOYSA-N
XLogP3.68
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
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3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
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CID 40930902
3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
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2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7358950
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide
CID 42029070
N-(4-fluorophenyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 23965941
(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 41260184
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 40930891
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
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3-[3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide (CID 29173243) is 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide is Nn1c(SCCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1Br.
What is the InChIKey of 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is QCWHBEWTLXQHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN5OS/c18-14-4-2-1-3-13(14)16-22-23-17(24(16)20)26-10-9-15(25)21-12-7-5-11(19)6-8-12/h1-8H,9-10,20H2,(H,21,25).
What are the key properties of 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 436.31 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 29173243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).