5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one

C10H11BrN4O — CID 136954441

IUPAC5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one
SMILESNCCc1nn(-c2ccc(Br)cc2)c(=O)[nH]1
InChIInChI=1S/C10H11BrN4O/c11-7-1-3-8(4-2-7)15-10(16)13-9(14-15)5-6-12/h1-4H,5-6,12H2,(H,13,14,16)
InChIKeyIORAYXNRMFXHBF-UHFFFAOYSA-N
MW283.13 g/mol
LogP0.82
Rot. Bonds3

About 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one

5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one (PubChem CID 136954441) has the molecular formula C10H11BrN4O and a molecular weight of 283.13 g/mol. Its IUPAC name is 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one
PubChem CID136954441
Molecular FormulaC10H11BrN4O
Molecular Weight283.13 g/mol
Exact Mass282.01
IUPAC Name5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one
SMILESNCCc1nn(-c2ccc(Br)cc2)c(=O)[nH]1
InChIInChI=1S/C10H11BrN4O/c11-7-1-3-8(4-2-7)15-10(16)13-9(14-15)5-6-12/h1-4H,5-6,12H2,(H,13,14,16)
InChIKeyIORAYXNRMFXHBF-UHFFFAOYSA-N
XLogP0.82
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-aminoethyl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 136999576
5-(2-aminoethyl)-2-(3-methylphenyl)-4H-1,2,4-triazol-3-one
CID 136999513
5-(2-hydroxyethyl)-2-(4-hydroxyphenyl)-4H-1,2,4-triazol-3-one
CID 136999564
5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one
CID 136999531
5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 136999549
5-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-4H-1,2,4-triazol-3-one
CID 136999563
2-[4-(4-bromophenyl)-1,2,4-triazol-3-yl]ethanamine
CID 82487209
5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one
CID 136999615
5-bromo-2-phenyl-4H-1,2,4-triazol-3-one
CID 165346620
2-(4-bromophenyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 136642757
2-[1-(4-bromophenyl)-5-methoxy-3-methylpyrazol-4-yl]ethanamine
CID 117124197
3-(aminomethyl)-1-(4-bromophenyl)-6-methylpyridazin-4-one
CID 82419304

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one (CID 136954441) is 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one is NCCc1nn(-c2ccc(Br)cc2)c(=O)[nH]1.
What is the InChIKey of 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is IORAYXNRMFXHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O/c11-7-1-3-8(4-2-7)15-10(16)13-9(14-15)5-6-12/h1-4H,5-6,12H2,(H,13,14,16).
What are the key properties of 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one?
5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 283.13 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136954441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).