2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide

C12H12BrN5O2S — CID 2049751

IUPAC2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(Br)cc2)n(N)c1=O
InChIInChI=1S/C12H12BrN5O2S/c1-7-11(20)18(14)12(17-16-7)21-6-10(19)15-9-4-2-8(13)3-5-9/h2-5H,6,14H2,1H3,(H,15,19)
InChIKeyYELNBVAXGMMHOC-UHFFFAOYSA-N
MW370.23 g/mol
LogP1.15
Rot. Bonds4

About 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide (PubChem CID 2049751) has the molecular formula C12H12BrN5O2S and a molecular weight of 370.23 g/mol. Its IUPAC name is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
PubChem CID2049751
Molecular FormulaC12H12BrN5O2S
Molecular Weight370.23 g/mol
Exact Mass368.99
IUPAC Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(Br)cc2)n(N)c1=O
InChIInChI=1S/C12H12BrN5O2S/c1-7-11(20)18(14)12(17-16-7)21-6-10(19)15-9-4-2-8(13)3-5-9/h2-5H,6,14H2,1H3,(H,15,19)
InChIKeyYELNBVAXGMMHOC-UHFFFAOYSA-N
XLogP1.15
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide (CID 2049751) is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide is Cc1nnc(SCC(=O)Nc2ccc(Br)cc2)n(N)c1=O.
What is the InChIKey of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide?
The InChIKey is YELNBVAXGMMHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O2S/c1-7-11(20)18(14)12(17-16-7)21-6-10(19)15-9-4-2-8(13)3-5-9/h2-5H,6,14H2,1H3,(H,15,19).
What are the key properties of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide?
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide has a molecular weight of 370.23 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 2049751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).