3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide

C10H9BrFN5O — CID 55115535

IUPAC3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCc2cc(Br)ccc2F)n1
InChIInChI=1S/C10H9BrFN5O/c11-6-1-2-7(12)5(3-6)4-14-9(18)8-15-10(13)17-16-8/h1-3H,4H2,(H,14,18)(H3,13,15,16,17)
InChIKeyLLLYWLQPCPQODH-UHFFFAOYSA-N
MW314.12 g/mol
LogP1.22
Rot. Bonds3

About 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 55115535) has the molecular formula C10H9BrFN5O and a molecular weight of 314.12 g/mol. Its IUPAC name is 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID55115535
Molecular FormulaC10H9BrFN5O
Molecular Weight314.12 g/mol
Exact Mass313.00
IUPAC Name3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCc2cc(Br)ccc2F)n1
InChIInChI=1S/C10H9BrFN5O/c11-6-1-2-7(12)5(3-6)4-14-9(18)8-15-10(13)17-16-8/h1-3H,4H2,(H,14,18)(H3,13,15,16,17)
InChIKeyLLLYWLQPCPQODH-UHFFFAOYSA-N
XLogP1.22
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide (CID 55115535) is 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)NCc2cc(Br)ccc2F)n1.
What is the InChIKey of 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is LLLYWLQPCPQODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN5O/c11-6-1-2-7(12)5(3-6)4-14-9(18)8-15-10(13)17-16-8/h1-3H,4H2,(H,14,18)(H3,13,15,16,17).
What are the key properties of 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 314.12 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 55115535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).