N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C11H12BrN5OS — CID 895597

IUPACN-(5-bromo-2-pyridinyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2ccc(Br)cn2)n[nH]1
InChIInChI=1S/C11H12BrN5OS/c1-2-8-15-11(17-16-8)19-6-10(18)14-9-4-3-7(12)5-13-9/h3-5H,2,6H2,1H3,(H,13,14,18)(H,15,16,17)
InChIKeyJYUIHZFUPSWISW-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.26
Rot. Bonds5

About N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 895597) has the molecular formula C11H12BrN5OS and a molecular weight of 342.22 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID895597
Molecular FormulaC11H12BrN5OS
Molecular Weight342.22 g/mol
Exact Mass340.99
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2ccc(Br)cn2)n[nH]1
InChIInChI=1S/C11H12BrN5OS/c1-2-8-15-11(17-16-8)19-6-10(18)14-9-4-3-7(12)5-13-9/h3-5H,2,6H2,1H3,(H,13,14,18)(H,15,16,17)
InChIKeyJYUIHZFUPSWISW-UHFFFAOYSA-N
XLogP2.26
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 895597) is N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCc1nc(SCC(=O)Nc2ccc(Br)cn2)n[nH]1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JYUIHZFUPSWISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5OS/c1-2-8-15-11(17-16-8)19-6-10(18)14-9-4-3-7(12)5-13-9/h3-5H,2,6H2,1H3,(H,13,14,18)(H,15,16,17).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 342.22 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 895597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).