(2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate

C12H13BrN4O2 — CID 82824371

IUPAC(2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate
SMILESNCc1cn(CC(=O)OCc2ccccc2Br)nn1
InChIInChI=1S/C12H13BrN4O2/c13-11-4-2-1-3-9(11)8-19-12(18)7-17-6-10(5-14)15-16-17/h1-4,6H,5,7-8,14H2
InChIKeySTXQMDROQXBGAW-UHFFFAOYSA-N
MW325.17 g/mol
LogP1.24
Rot. Bonds5

About (2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate

(2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate (PubChem CID 82824371) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is (2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate
PubChem CID82824371
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name(2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate
SMILESNCc1cn(CC(=O)OCc2ccccc2Br)nn1
InChIInChI=1S/C12H13BrN4O2/c13-11-4-2-1-3-9(11)8-19-12(18)7-17-6-10(5-14)15-16-17/h1-4,6H,5,7-8,14H2
InChIKeySTXQMDROQXBGAW-UHFFFAOYSA-N
XLogP1.24
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate?
The IUPAC name of (2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate (CID 82824371) is (2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate.
What is the SMILES notation for (2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate?
The canonical SMILES for (2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate is NCc1cn(CC(=O)OCc2ccccc2Br)nn1.
What is the InChIKey of (2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate?
The InChIKey is STXQMDROQXBGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c13-11-4-2-1-3-9(11)8-19-12(18)7-17-6-10(5-14)15-16-17/h1-4,6H,5,7-8,14H2.
What are the key properties of (2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate?
(2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate has a molecular weight of 325.17 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate is sourced from PubChem (CID 82824371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).