N-[(3-bromophenyl)methyl]-N-methyl-2-(triazol-1-yl)acetamide

C12H13BrN4O — CID 79832663

IUPACN-[(3-bromophenyl)methyl]-N-methyl-2-(triazol-1-yl)acetamide
SMILESCN(Cc1cccc(Br)c1)C(=O)Cn1ccnn1
InChIInChI=1S/C12H13BrN4O/c1-16(8-10-3-2-4-11(13)7-10)12(18)9-17-6-5-14-15-17/h2-7H,8-9H2,1H3
InChIKeyQGXYYAPCFFFJTM-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.70
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-N-methyl-2-(triazol-1-yl)acetamide

N-[(3-bromophenyl)methyl]-N-methyl-2-(triazol-1-yl)acetamide (PubChem CID 79832663) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-methyl-2-(triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-methyl-2-(triazol-1-yl)acetamide
PubChem CID79832663
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC NameN-[(3-bromophenyl)methyl]-N-methyl-2-(triazol-1-yl)acetamide
SMILESCN(Cc1cccc(Br)c1)C(=O)Cn1ccnn1
InChIInChI=1S/C12H13BrN4O/c1-16(8-10-3-2-4-11(13)7-10)12(18)9-17-6-5-14-15-17/h2-7H,8-9H2,1H3
InChIKeyQGXYYAPCFFFJTM-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

2-[4-(aminomethyl)triazol-1-yl]-N-[(3-bromophenyl)methyl]-N-methylacetamide
CID 115459471
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985
N-[(3-bromophenyl)methyl]-N-methyl-2-pyridin-3-ylacetamide
CID 62690187
N-[(3-bromophenyl)methyl]-2-(4-hydroxyphenyl)-N-methylacetamide
CID 61416728
N-[(3-bromophenyl)methyl]-N-methyloctanamide
CID 63531668
N-[(3-bromophenyl)methyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 61041591
5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 55155222
1-[4-(3-bromophenyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 100693549
2-[2-[(3-bromophenyl)methyl-methylcarbamoyl]pyrrol-1-yl]acetic acid
CID 79321937
3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid
CID 79896324
N-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide
CID 104626014
4-amino-N-[(3-bromophenyl)methyl]-N,1-dimethylpyrazole-3-carboxamide
CID 65353986

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-methyl-2-(triazol-1-yl)acetamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-methyl-2-(triazol-1-yl)acetamide (CID 79832663) is N-[(3-bromophenyl)methyl]-N-methyl-2-(triazol-1-yl)acetamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-methyl-2-(triazol-1-yl)acetamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-methyl-2-(triazol-1-yl)acetamide is CN(Cc1cccc(Br)c1)C(=O)Cn1ccnn1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-methyl-2-(triazol-1-yl)acetamide?
The InChIKey is QGXYYAPCFFFJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-16(8-10-3-2-4-11(13)7-10)12(18)9-17-6-5-14-15-17/h2-7H,8-9H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-N-methyl-2-(triazol-1-yl)acetamide?
N-[(3-bromophenyl)methyl]-N-methyl-2-(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-[(3-bromophenyl)methyl]-N-methyl-2-(triazol-1-yl)acetamide is sourced from PubChem (CID 79832663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).