2-[4-(aminomethyl)triazol-1-yl]-N-[(3-bromophenyl)methyl]-N-methylacetamide

C13H16BrN5O — CID 115459471

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-[(3-bromophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccc(Br)c1)C(=O)Cn1cc(CN)nn1
InChIInChI=1S/C13H16BrN5O/c1-18(7-10-3-2-4-11(14)5-10)13(20)9-19-8-12(6-15)16-17-19/h2-5,8H,6-7,9,15H2,1H3
InChIKeyDQSJXIHQZJKFRN-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.16
Rot. Bonds5

About 2-[4-(aminomethyl)triazol-1-yl]-N-[(3-bromophenyl)methyl]-N-methylacetamide

2-[4-(aminomethyl)triazol-1-yl]-N-[(3-bromophenyl)methyl]-N-methylacetamide (PubChem CID 115459471) has the molecular formula C13H16BrN5O and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-[(3-bromophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-[(3-bromophenyl)methyl]-N-methylacetamide
PubChem CID115459471
Molecular FormulaC13H16BrN5O
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-[(3-bromophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccc(Br)c1)C(=O)Cn1cc(CN)nn1
InChIInChI=1S/C13H16BrN5O/c1-18(7-10-3-2-4-11(14)5-10)13(20)9-19-8-12(6-15)16-17-19/h2-5,8H,6-7,9,15H2,1H3
InChIKeyDQSJXIHQZJKFRN-UHFFFAOYSA-N
XLogP1.16
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide
CID 115459306
2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 62054458
N-[(3-bromophenyl)methyl]-N-methyl-2-(triazol-1-yl)acetamide
CID 79832663
N-[(3-chlorophenyl)methyl]-2-[4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
CID 62400746
2-[4-(aminomethyl)triazol-1-yl]-N-ethyl-N-methylacetamide
CID 62053781
2-[4-(aminomethyl)triazol-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 62054820
2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 113314088
2-[4-(aminomethyl)triazol-1-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylacetamide
CID 115459393
2-[4-(4-aminobutyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 106209265
2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-(2-methylsulfanylethyl)acetamide
CID 112658923
2-[4-(2-hydroxyethyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 55067141
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-[(3-bromophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-[(3-bromophenyl)methyl]-N-methylacetamide (CID 115459471) is 2-[4-(aminomethyl)triazol-1-yl]-N-[(3-bromophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-[(3-bromophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-[(3-bromophenyl)methyl]-N-methylacetamide is CN(Cc1cccc(Br)c1)C(=O)Cn1cc(CN)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-[(3-bromophenyl)methyl]-N-methylacetamide?
The InChIKey is DQSJXIHQZJKFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O/c1-18(7-10-3-2-4-11(14)5-10)13(20)9-19-8-12(6-15)16-17-19/h2-5,8H,6-7,9,15H2,1H3.
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-[(3-bromophenyl)methyl]-N-methylacetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-[(3-bromophenyl)methyl]-N-methylacetamide has a molecular weight of 338.21 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-[(3-bromophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 115459471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).