2-[4-(aminomethyl)triazol-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide

C13H16BrN5O — CID 115460194

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)Cn1cc(CN)nn1)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN5O/c1-9(10-2-4-11(14)5-3-10)16-13(20)8-19-7-12(6-15)17-18-19/h2-5,7,9H,6,8,15H2,1H3,(H,16,20)/t9-/m0/s1
InChIKeyMEYMICABONKWMT-VIFPVBQESA-N
MW338.21 g/mol
LogP1.38
Rot. Bonds5

About 2-[4-(aminomethyl)triazol-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide

2-[4-(aminomethyl)triazol-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide (PubChem CID 115460194) 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-[(1S)-1-(4-bromophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
PubChem CID115460194
Molecular FormulaC13H16BrN5O
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)Cn1cc(CN)nn1)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN5O/c1-9(10-2-4-11(14)5-3-10)16-13(20)8-19-7-12(6-15)17-18-19/h2-5,7,9H,6,8,15H2,1H3,(H,16,20)/t9-/m0/s1
InChIKeyMEYMICABONKWMT-VIFPVBQESA-N
XLogP1.38
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 115459911
2-[4-(aminomethyl)triazol-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 115459105
2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-(3-methylphenyl)ethyl]acetamide
CID 115460197
2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 115459468
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate
CID 115459166
2-[4-(aminomethyl)triazol-1-yl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 115459139
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate
CID 115459149
(2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 155809964
2-[4-(aminomethyl)triazol-1-yl]-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 106161594
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-N-ethyl-N-methylpropanamide
CID 103109183
2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide
CID 115458933
2-[4-(aminomethyl)triazol-1-yl]-N-(5-bromo-2-methoxyphenyl)acetamide
CID 115459682

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide (CID 115460194) is 2-[4-(aminomethyl)triazol-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide is C[C@H](NC(=O)Cn1cc(CN)nn1)c1ccc(Br)cc1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide?
The InChIKey is MEYMICABONKWMT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16BrN5O/c1-9(10-2-4-11(14)5-3-10)16-13(20)8-19-7-12(6-15)17-18-19/h2-5,7,9H,6,8,15H2,1H3,(H,16,20)/t9-/m0/s1.
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide has a molecular weight of 338.21 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide is sourced from PubChem (CID 115460194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).