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

C15H13BrN4OS — CID 9021117

IUPAC2-(4-bromophenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
SMILESO=C(CSc1ccc(Br)cc1)NCc1nnc2ccccn12
InChIInChI=1S/C15H13BrN4OS/c16-11-4-6-12(7-5-11)22-10-15(21)17-9-14-19-18-13-3-1-2-8-20(13)14/h1-8H,9-10H2,(H,17,21)
InChIKeyPNLCSTGPFVFPKX-UHFFFAOYSA-N
MW377.27 g/mol
LogP2.90
Rot. Bonds5

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

2-(4-bromophenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide (PubChem CID 9021117) has the molecular formula C15H13BrN4OS and a molecular weight of 377.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
PubChem CID9021117
Molecular FormulaC15H13BrN4OS
Molecular Weight377.27 g/mol
Exact Mass376.00
IUPAC Name2-(4-bromophenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
SMILESO=C(CSc1ccc(Br)cc1)NCc1nnc2ccccn12
InChIInChI=1S/C15H13BrN4OS/c16-11-4-6-12(7-5-11)22-10-15(21)17-9-14-19-18-13-3-1-2-8-20(13)14/h1-8H,9-10H2,(H,17,21)
InChIKeyPNLCSTGPFVFPKX-UHFFFAOYSA-N
XLogP2.90
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-bromo-2-methylphenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 9021035
2-(4-fluorophenyl)sulfanyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 51252037
3,3-diphenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 9291191
2-(3-bromophenoxy)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 9021001
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 51181909
4-oxo-4-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 40709596
(2S)-2-amino-2-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 104897648
N-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]benzamide
CID 40709589
N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9020998
5-bromo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
CID 46429675

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide (CID 9021117) is 2-(4-bromophenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide is O=C(CSc1ccc(Br)cc1)NCc1nnc2ccccn12.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?
The InChIKey is PNLCSTGPFVFPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4OS/c16-11-4-6-12(7-5-11)22-10-15(21)17-9-14-19-18-13-3-1-2-8-20(13)14/h1-8H,9-10H2,(H,17,21).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?
2-(4-bromophenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide has a molecular weight of 377.27 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 9021117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).