(5-bromo-2-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

C11H10BrFN4O2 — CID 61314560

IUPAC(5-bromo-2-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCc2cc(Br)ccc2F)n1
InChIInChI=1S/C11H10BrFN4O2/c12-8-1-2-9(13)7(3-8)5-19-10(18)4-17-6-15-11(14)16-17/h1-3,6H,4-5H2,(H2,14,16)
InChIKeyUMFUCZHKEWJGCM-UHFFFAOYSA-N
MW329.13 g/mol
LogP1.51
Rot. Bonds4

About (5-bromo-2-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

(5-bromo-2-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61314560) has the molecular formula C11H10BrFN4O2 and a molecular weight of 329.13 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61314560
Molecular FormulaC11H10BrFN4O2
Molecular Weight329.13 g/mol
Exact Mass328.00
IUPAC Name(5-bromo-2-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCc2cc(Br)ccc2F)n1
InChIInChI=1S/C11H10BrFN4O2/c12-8-1-2-9(13)7(3-8)5-19-10(18)4-17-6-15-11(14)16-17/h1-3,6H,4-5H2,(H2,14,16)
InChIKeyUMFUCZHKEWJGCM-UHFFFAOYSA-N
XLogP1.51
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-bromophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61317027
(2-cyano-3-pyridinyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 62895643
(2-amino-2-oxoethyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61315878
2-(3-amino-1,2,4-triazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide
CID 113451838
(2-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate
CID 55035595
(2-bromo-5-fluorophenyl)methyl 2-(3-aminopyrazol-1-yl)acetate
CID 62111918
(2-cyano-4-pyridinyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 63881233
(5-bromo-2-fluorophenyl)methyl 5-amino-2-chlorobenzoate
CID 61321831
(5-cyano-2-fluorophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
CID 61315977
(5-bromo-2-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61316831
(2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
CID 55517319
(5-bromo-2-fluorophenyl)methyl 4-amino-2-methoxybenzoate
CID 104784155

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of (5-bromo-2-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61314560) is (5-bromo-2-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for (5-bromo-2-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for (5-bromo-2-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is Nc1ncn(CC(=O)OCc2cc(Br)ccc2F)n1.
What is the InChIKey of (5-bromo-2-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is UMFUCZHKEWJGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN4O2/c12-8-1-2-9(13)7(3-8)5-19-10(18)4-17-6-15-11(14)16-17/h1-3,6H,4-5H2,(H2,14,16).
What are the key properties of (5-bromo-2-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
(5-bromo-2-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 329.13 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61314560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).