2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide

C12H14BrN5OS — CID 29179237

IUPAC2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
SMILESCCc1nnc(SCC(=O)Nc2cccc(Br)c2)n1N
InChIInChI=1S/C12H14BrN5OS/c1-2-10-16-17-12(18(10)14)20-7-11(19)15-9-5-3-4-8(13)6-9/h3-6H,2,7,14H2,1H3,(H,15,19)
InChIKeyVSNJHTWRFYPHKQ-UHFFFAOYSA-N
MW356.25 g/mol
LogP2.05
Rot. Bonds5

About 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide

2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide (PubChem CID 29179237) has the molecular formula C12H14BrN5OS and a molecular weight of 356.25 g/mol. Its IUPAC name is 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
PubChem CID29179237
Molecular FormulaC12H14BrN5OS
Molecular Weight356.25 g/mol
Exact Mass355.01
IUPAC Name2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
SMILESCCc1nnc(SCC(=O)Nc2cccc(Br)c2)n1N
InChIInChI=1S/C12H14BrN5OS/c1-2-10-16-17-12(18(10)14)20-7-11(19)15-9-5-3-4-8(13)6-9/h3-6H,2,7,14H2,1H3,(H,15,19)
InChIKeyVSNJHTWRFYPHKQ-UHFFFAOYSA-N
XLogP2.05
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 63313228
2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17048309
N-(3-bromophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4305561
butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743037
N-(3-acetamidophenyl)-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17137145
2-[(5-ethyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 19716837
N-(3-bromophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723716
2-[[4-amino-5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17077422
2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17076474
N-(3-bromophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2237478
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7673580
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide
CID 126172286

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide (CID 29179237) is 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide is CCc1nnc(SCC(=O)Nc2cccc(Br)c2)n1N.
What is the InChIKey of 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide?
The InChIKey is VSNJHTWRFYPHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5OS/c1-2-10-16-17-12(18(10)14)20-7-11(19)15-9-5-3-4-8(13)6-9/h3-6H,2,7,14H2,1H3,(H,15,19).
What are the key properties of 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide?
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide has a molecular weight of 356.25 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide is sourced from PubChem (CID 29179237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).