N-(4-bromophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide

C11H9BrN4O2S — CID 135445454

IUPACN-(4-bromophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncc(=O)[nH]1)Nc1ccc(Br)cc1
InChIInChI=1S/C11H9BrN4O2S/c12-7-1-3-8(4-2-7)14-10(18)6-19-11-15-9(17)5-13-16-11/h1-5H,6H2,(H,14,18)(H,15,16,17)
InChIKeyVXOCCAQANRLLQK-UHFFFAOYSA-N
MW341.19 g/mol
LogP1.66
Rot. Bonds4

About N-(4-bromophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide

N-(4-bromophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 135445454) has the molecular formula C11H9BrN4O2S and a molecular weight of 341.19 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID135445454
Molecular FormulaC11H9BrN4O2S
Molecular Weight341.19 g/mol
Exact Mass339.96
IUPAC NameN-(4-bromophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncc(=O)[nH]1)Nc1ccc(Br)cc1
InChIInChI=1S/C11H9BrN4O2S/c12-7-1-3-8(4-2-7)14-10(18)6-19-11-15-9(17)5-13-16-11/h1-5H,6H2,(H,14,18)(H,15,16,17)
InChIKeyVXOCCAQANRLLQK-UHFFFAOYSA-N
XLogP1.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 135445454) is N-(4-bromophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is O=C(CSc1nncc(=O)[nH]1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is VXOCCAQANRLLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O2S/c12-7-1-3-8(4-2-7)14-10(18)6-19-11-15-9(17)5-13-16-11/h1-5H,6H2,(H,14,18)(H,15,16,17).
What are the key properties of N-(4-bromophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-(4-bromophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 341.19 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135445454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).