N-[4-bromo-2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide

C14H15BrN4O2S — CID 135414637

IUPACN-[4-bromo-2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide
SMILESCCCSc1nnc(-c2cc(Br)ccc2NC(C)=O)c(=O)[nH]1
InChIInChI=1S/C14H15BrN4O2S/c1-3-6-22-14-17-13(21)12(18-19-14)10-7-9(15)4-5-11(10)16-8(2)20/h4-5,7H,3,6H2,1-2H3,(H,16,20)(H,17,19,21)
InChIKeyNBCPHNDPOVUEQW-UHFFFAOYSA-N
MW383.27 g/mol
LogP3.05
Rot. Bonds5

About N-[4-bromo-2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide

N-[4-bromo-2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide (PubChem CID 135414637) has the molecular formula C14H15BrN4O2S and a molecular weight of 383.27 g/mol. Its IUPAC name is N-[4-bromo-2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-bromo-2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide
PubChem CID135414637
Molecular FormulaC14H15BrN4O2S
Molecular Weight383.27 g/mol
Exact Mass382.01
IUPAC NameN-[4-bromo-2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide
SMILESCCCSc1nnc(-c2cc(Br)ccc2NC(C)=O)c(=O)[nH]1
InChIInChI=1S/C14H15BrN4O2S/c1-3-6-22-14-17-13(21)12(18-19-14)10-7-9(15)4-5-11(10)16-8(2)20/h4-5,7H,3,6H2,1-2H3,(H,16,20)(H,17,19,21)
InChIKeyNBCPHNDPOVUEQW-UHFFFAOYSA-N
XLogP3.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 53.05
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-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The IUPAC name of N-[4-bromo-2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide (CID 135414637) is N-[4-bromo-2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-bromo-2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The canonical SMILES for N-[4-bromo-2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide is CCCSc1nnc(-c2cc(Br)ccc2NC(C)=O)c(=O)[nH]1.
What is the InChIKey of N-[4-bromo-2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The InChIKey is NBCPHNDPOVUEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2S/c1-3-6-22-14-17-13(21)12(18-19-14)10-7-9(15)4-5-11(10)16-8(2)20/h4-5,7H,3,6H2,1-2H3,(H,16,20)(H,17,19,21).
What are the key properties of N-[4-bromo-2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
N-[4-bromo-2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide has a molecular weight of 383.27 g/mol, XLogP of 3.05, 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-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide is sourced from PubChem (CID 135414637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).