2-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide

C16H15BrN4OS — CID 9021035

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
SMILESCc1cc(Br)ccc1SCC(=O)NCc1nnc2ccccn12
InChIInChI=1S/C16H15BrN4OS/c1-11-8-12(17)5-6-13(11)23-10-16(22)18-9-15-20-19-14-4-2-3-7-21(14)15/h2-8H,9-10H2,1H3,(H,18,22)
InChIKeyTWBRJNBZNDCWPI-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.21
Rot. Bonds5

About 2-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide

2-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide (PubChem CID 9021035) has the molecular formula C16H15BrN4OS and a molecular weight of 391.29 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
PubChem CID9021035
Molecular FormulaC16H15BrN4OS
Molecular Weight391.29 g/mol
Exact Mass390.01
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
SMILESCc1cc(Br)ccc1SCC(=O)NCc1nnc2ccccn12
InChIInChI=1S/C16H15BrN4OS/c1-11-8-12(17)5-6-13(11)23-10-16(22)18-9-15-20-19-14-4-2-3-7-21(14)15/h2-8H,9-10H2,1H3,(H,18,22)
InChIKeyTWBRJNBZNDCWPI-UHFFFAOYSA-N
XLogP3.21
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide with MolForge

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 9021117
2-(4-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 40709598
2-(4-bromophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 9021038
2-(3-bromophenoxy)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 9021001
3-bromo-5-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 104852495
2-(2,6-dimethylphenoxy)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 27848457
3,3-diphenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 9291191
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 51181909
1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea
CID 4040228
5-bromo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
CID 46429675
1-(3,4-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 51290333
4-oxo-4-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 40709596

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide (CID 9021035) is 2-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide is Cc1cc(Br)ccc1SCC(=O)NCc1nnc2ccccn12.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?
The InChIKey is TWBRJNBZNDCWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4OS/c1-11-8-12(17)5-6-13(11)23-10-16(22)18-9-15-20-19-14-4-2-3-7-21(14)15/h2-8H,9-10H2,1H3,(H,18,22).
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?
2-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide has a molecular weight of 391.29 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 9021035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).