2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-N-(4-bromophenyl)acetamide

C12H15BrN5O+ — CID 2329814

IUPAC2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-N-(4-bromophenyl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(Br)cc2)c(C)[n+]1N
InChIInChI=1S/C12H14BrN5O/c1-8-16-17(9(2)18(8)14)7-12(19)15-11-5-3-10(13)4-6-11/h3-6H,7,14H2,1-2H3/p+1
InChIKeyIYJLTJVXPPCSKP-UHFFFAOYSA-O
MW325.19 g/mol
LogP0.90
Rot. Bonds3

About 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-N-(4-bromophenyl)acetamide

2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-N-(4-bromophenyl)acetamide (PubChem CID 2329814) has the molecular formula C12H15BrN5O+ and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-N-(4-bromophenyl)acetamide
PubChem CID2329814
Molecular FormulaC12H15BrN5O+
Molecular Weight325.19 g/mol
Exact Mass324.05
IUPAC Name2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-N-(4-bromophenyl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(Br)cc2)c(C)[n+]1N
InChIInChI=1S/C12H14BrN5O/c1-8-16-17(9(2)18(8)14)7-12(19)15-11-5-3-10(13)4-6-11/h3-6H,7,14H2,1-2H3/p+1
InChIKeyIYJLTJVXPPCSKP-UHFFFAOYSA-O
XLogP0.90
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(4-bromophenyl)acetamide
CID 66308143
N-(4-bromophenyl)-2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetamide
CID 1068920
2-(3,5-dibromopyrazol-1-yl)-N-(4-methylphenyl)acetamide
CID 114692612
N-(4-bromophenyl)-2-(3-ethyl-2-oxoimidazol-1-yl)acetamide
CID 116624275
ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 41376414
N-(4-bromophenyl)-2-[4-(dimethylamino)-1-oxophthalazin-2-yl]acetamide
CID 53136998
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-carbamothioylphenyl)acetamide
CID 62128720
ethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate
CID 79959571
N-(4-bromophenyl)-2-(6-methylindol-1-yl)acetamide
CID 116546776
2-(3-acetylpyrrol-1-yl)-N-(4-bromophenyl)acetamide
CID 79107153
N'-(4-bromophenyl)propanediamide
CID 15154636
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-N-(4-bromophenyl)acetamide (CID 2329814) is 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-N-(4-bromophenyl)acetamide is Cc1nn(CC(=O)Nc2ccc(Br)cc2)c(C)[n+]1N.
What is the InChIKey of 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-N-(4-bromophenyl)acetamide?
The InChIKey is IYJLTJVXPPCSKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14BrN5O/c1-8-16-17(9(2)18(8)14)7-12(19)15-11-5-3-10(13)4-6-11/h3-6H,7,14H2,1-2H3/p+1.
What are the key properties of 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-N-(4-bromophenyl)acetamide?
2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-N-(4-bromophenyl)acetamide has a molecular weight of 325.19 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 2329814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).