(4-bromophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

C11H11BrN4O2 — CID 61317027

IUPAC(4-bromophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCc2ccc(Br)cc2)n1
InChIInChI=1S/C11H11BrN4O2/c12-9-3-1-8(2-4-9)6-18-10(17)5-16-7-14-11(13)15-16/h1-4,7H,5-6H2,(H2,13,15)
InChIKeyCKFMUVMZZJRORX-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.37
Rot. Bonds4

About (4-bromophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

(4-bromophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61317027) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61317027
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name(4-bromophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCc2ccc(Br)cc2)n1
InChIInChI=1S/C11H11BrN4O2/c12-9-3-1-8(2-4-9)6-18-10(17)5-16-7-14-11(13)15-16/h1-4,7H,5-6H2,(H2,13,15)
InChIKeyCKFMUVMZZJRORX-UHFFFAOYSA-N
XLogP1.37
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of (4-bromophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61317027) is (4-bromophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for (4-bromophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for (4-bromophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is Nc1ncn(CC(=O)OCc2ccc(Br)cc2)n1.
What is the InChIKey of (4-bromophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is CKFMUVMZZJRORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c12-9-3-1-8(2-4-9)6-18-10(17)5-16-7-14-11(13)15-16/h1-4,7H,5-6H2,(H2,13,15).
What are the key properties of (4-bromophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
(4-bromophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 311.14 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61317027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).