2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide

C8H14BrN5O2 — CID 103098540

IUPAC2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1nc(N)nc1Br
InChIInChI=1S/C8H14BrN5O2/c1-16-4-2-3-11-6(15)5-14-7(9)12-8(10)13-14/h2-5H2,1H3,(H2,10,13)(H,11,15)
InChIKeyRRWJRNIUAHCFOV-UHFFFAOYSA-N
MW292.14 g/mol
LogP-0.22
Rot. Bonds6

About 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide

2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide (PubChem CID 103098540) has the molecular formula C8H14BrN5O2 and a molecular weight of 292.14 g/mol. Its IUPAC name is 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide
PubChem CID103098540
Molecular FormulaC8H14BrN5O2
Molecular Weight292.14 g/mol
Exact Mass291.03
IUPAC Name2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1nc(N)nc1Br
InChIInChI=1S/C8H14BrN5O2/c1-16-4-2-3-11-6(15)5-14-7(9)12-8(10)13-14/h2-5H2,1H3,(H2,10,13)(H,11,15)
InChIKeyRRWJRNIUAHCFOV-UHFFFAOYSA-N
XLogP-0.22
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate
CID 103098621
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 19516733
methyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103118168
2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(3-methoxypropyl)acetamide
CID 114583701
N-(3-methoxypropyl)-2-(6-methylindazol-1-yl)acetamide
CID 22509905
2-(2,5-dimethylpyrrol-1-yl)-N-(3-methoxypropyl)acetamide
CID 110688767
2-(benzotriazol-1-yl)-N-(3-methoxypropyl)acetamide
CID 35523277
N-(3-methoxypropyl)-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 22514381
N-(3-methoxypropyl)-2-pyrrol-1-ylacetamide
CID 63810814
1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642725
1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19624167
N-(3-methoxypropyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 94869868

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide (CID 103098540) is 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide is COCCCNC(=O)Cn1nc(N)nc1Br.
What is the InChIKey of 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide?
The InChIKey is RRWJRNIUAHCFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN5O2/c1-16-4-2-3-11-6(15)5-14-7(9)12-8(10)13-14/h2-5H2,1H3,(H2,10,13)(H,11,15).
What are the key properties of 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide?
2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide has a molecular weight of 292.14 g/mol, XLogP of -0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 103098540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).