N-(4-bromo-2-fluorophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H12BrFN4O2S — CID 9346596

IUPACN-(4-bromo-2-fluorophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H12BrFN4O2S/c14-7-1-4-10(9(15)5-7)16-11(20)6-22-13-18-17-12(21)19(13)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,16,20)(H,17,21)
InChIKeyAWQAHSHTBPABQZ-UHFFFAOYSA-N
MW387.23 g/mol
LogP2.54
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-bromo-2-fluorophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 9346596) has the molecular formula C13H12BrFN4O2S and a molecular weight of 387.23 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID9346596
Molecular FormulaC13H12BrFN4O2S
Molecular Weight387.23 g/mol
Exact Mass385.98
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H12BrFN4O2S/c14-7-1-4-10(9(15)5-7)16-11(20)6-22-13-18-17-12(21)19(13)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,16,20)(H,17,21)
InChIKeyAWQAHSHTBPABQZ-UHFFFAOYSA-N
XLogP2.54
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 9346596) is N-(4-bromo-2-fluorophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is AWQAHSHTBPABQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4O2S/c14-7-1-4-10(9(15)5-7)16-11(20)6-22-13-18-17-12(21)19(13)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,16,20)(H,17,21).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 387.23 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 9346596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).