2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide

C13H15BrN6O2S — CID 2999029

IUPAC2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C13H15BrN6O2S/c1-7-4-8(14)2-3-9(7)17-10(21)5-16-11(22)6-23-13-18-12(15)19-20-13/h2-4H,5-6H2,1H3,(H,16,22)(H,17,21)(H3,15,18,19,20)
InChIKeyCPEYAEZIAGCWLA-UHFFFAOYSA-N
MW399.27 g/mol
LogP1.30
Rot. Bonds6

About 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide

2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide (PubChem CID 2999029) has the molecular formula C13H15BrN6O2S and a molecular weight of 399.27 g/mol. Its IUPAC name is 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
PubChem CID2999029
Molecular FormulaC13H15BrN6O2S
Molecular Weight399.27 g/mol
Exact Mass398.02
IUPAC Name2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C13H15BrN6O2S/c1-7-4-8(14)2-3-9(7)17-10(21)5-16-11(22)6-23-13-18-12(15)19-20-13/h2-4H,5-6H2,1H3,(H,16,22)(H,17,21)(H3,15,18,19,20)
InChIKeyCPEYAEZIAGCWLA-UHFFFAOYSA-N
XLogP1.30
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide?
The IUPAC name of 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide (CID 2999029) is 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide?
The InChIKey is CPEYAEZIAGCWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN6O2S/c1-7-4-8(14)2-3-9(7)17-10(21)5-16-11(22)6-23-13-18-12(15)19-20-13/h2-4H,5-6H2,1H3,(H,16,22)(H,17,21)(H3,15,18,19,20).
What are the key properties of 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide?
2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide has a molecular weight of 399.27 g/mol, XLogP of 1.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide is sourced from PubChem (CID 2999029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).