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

C11H13BrN5OS+ — CID 4746044

IUPACN-(5-bromopyridin-1-ium-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2ccc(Br)c[nH+]2)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)/p+1
InChIKeyJYUIHZFUPSWISW-UHFFFAOYSA-O
MW343.23 g/mol
LogP1.67
Rot. Bonds5

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

N-(5-bromopyridin-1-ium-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4746044) has the molecular formula C11H13BrN5OS+ and a molecular weight of 343.23 g/mol. Its IUPAC name is N-(5-bromopyridin-1-ium-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-bromopyridin-1-ium-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4746044
Molecular FormulaC11H13BrN5OS+
Molecular Weight343.23 g/mol
Exact Mass342.00
IUPAC NameN-(5-bromopyridin-1-ium-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2ccc(Br)c[nH+]2)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)/p+1
InChIKeyJYUIHZFUPSWISW-UHFFFAOYSA-O
XLogP1.67
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(5-bromopyridin-1-ium-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 2981189
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2962670
N-(3,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2983550
N-(3-cyanothiophen-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42119297
N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 969622
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 33395570
3-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2048851
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 42118571
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7028863
N-(4-bromo-2,6-dimethylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378871
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 799700
N-(3-chloro-4-cyanophenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16604357

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopyridin-1-ium-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-bromopyridin-1-ium-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4746044) is N-(5-bromopyridin-1-ium-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-bromopyridin-1-ium-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-bromopyridin-1-ium-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCc1nc(SCC(=O)Nc2ccc(Br)c[nH+]2)n[nH]1.
What is the InChIKey of N-(5-bromopyridin-1-ium-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JYUIHZFUPSWISW-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of N-(5-bromopyridin-1-ium-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(5-bromopyridin-1-ium-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 343.23 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopyridin-1-ium-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4746044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).