N-[(4-bromophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide

C12H13BrN4O — CID 60628391

IUPACN-[(4-bromophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)Cn1cncn1
InChIInChI=1S/C12H13BrN4O/c1-16(6-10-2-4-11(13)5-3-10)12(18)7-17-9-14-8-15-17/h2-5,8-9H,6-7H2,1H3
InChIKeyAURIBDMBKKIOOS-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.70
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide

N-[(4-bromophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 60628391) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID60628391
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC NameN-[(4-bromophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)Cn1cncn1
InChIInChI=1S/C12H13BrN4O/c1-16(6-10-2-4-11(13)5-3-10)12(18)7-17-9-14-8-15-17/h2-5,8-9H,6-7H2,1H3
InChIKeyAURIBDMBKKIOOS-UHFFFAOYSA-N
XLogP1.70
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide
CID 47389277
N-[(4-hydroxyphenyl)methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 54913567
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide
CID 78792569
1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone
CID 603161
N-[(4-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82132454
N-[(4-bromophenyl)methyl]-2-(dimethylamino)-N-methylacetamide
CID 103601047
N-[(4-bromophenyl)methyl]-N-methyl-2-(5-phenyltetrazol-2-yl)acetamide
CID 16508173
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 134036565
N-[(4-bromophenyl)methyl]-N-methyl-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 9159247
N-[(4-bromophenyl)methyl]-3,3,3-trifluoro-N-methylpropanamide
CID 60731305
N-[(4-bromophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42124277
N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 9416461

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide (CID 60628391) is N-[(4-bromophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide is CN(Cc1ccc(Br)cc1)C(=O)Cn1cncn1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is AURIBDMBKKIOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-16(6-10-2-4-11(13)5-3-10)12(18)7-17-9-14-8-15-17/h2-5,8-9H,6-7H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide?
N-[(4-bromophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 309.17 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 60628391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).