methyl 5-amino-1-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylate

C13H14BrN5O3 — CID 112707356

IUPACmethyl 5-amino-1-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(=O)NCc2ccccc2Br)c1N
InChIInChI=1S/C13H14BrN5O3/c1-22-13(21)11-12(15)19(18-17-11)7-10(20)16-6-8-4-2-3-5-9(8)14/h2-5H,6-7,15H2,1H3,(H,16,20)
InChIKeyAZXLIVXBBCOKTR-UHFFFAOYSA-N
MW368.19 g/mol
LogP0.73
Rot. Bonds5

About methyl 5-amino-1-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylate

methyl 5-amino-1-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylate (PubChem CID 112707356) has the molecular formula C13H14BrN5O3 and a molecular weight of 368.19 g/mol. Its IUPAC name is methyl 5-amino-1-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylate
PubChem CID112707356
Molecular FormulaC13H14BrN5O3
Molecular Weight368.19 g/mol
Exact Mass367.03
IUPAC Namemethyl 5-amino-1-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(=O)NCc2ccccc2Br)c1N
InChIInChI=1S/C13H14BrN5O3/c1-22-13(21)11-12(15)19(18-17-11)7-10(20)16-6-8-4-2-3-5-9(8)14/h2-5H,6-7,15H2,1H3,(H,16,20)
InChIKeyAZXLIVXBBCOKTR-UHFFFAOYSA-N
XLogP0.73
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate
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5-amino-1-(2-anilino-2-oxoethyl)-N-benzyltriazole-4-carboxamide
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methyl 3-[[2-(2-bromophenyl)acetyl]amino]pyridine-2-carboxylate
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5-amino-1-(2-anilino-2-oxoethyl)-N-(2-ethylphenyl)triazole-4-carboxamide
CID 50927865
N-[(2-bromophenyl)methyl]-2-(6-methylindazol-1-yl)acetamide
CID 22509900
1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645782
3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid
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5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853713
3-amino-N-[(2-bromophenyl)methyl]butanamide
CID 61402410

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylate (CID 112707356) is methyl 5-amino-1-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylate is COC(=O)c1nnn(CC(=O)NCc2ccccc2Br)c1N.
What is the InChIKey of methyl 5-amino-1-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is AZXLIVXBBCOKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O3/c1-22-13(21)11-12(15)19(18-17-11)7-10(20)16-6-8-4-2-3-5-9(8)14/h2-5H,6-7,15H2,1H3,(H,16,20).
What are the key properties of methyl 5-amino-1-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylate?
methyl 5-amino-1-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 368.19 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 112707356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).