4-(4-bromophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-one

C10H10BrN3O2 — CID 59175776

IUPAC4-(4-bromophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(Br)cc2)cnn1CCO
InChIInChI=1S/C10H10BrN3O2/c11-8-1-3-9(4-2-8)13-7-12-14(5-6-15)10(13)16/h1-4,7,15H,5-6H2
InChIKeyKEDBNNPMUQLTDF-UHFFFAOYSA-N
MW284.11 g/mol
LogP0.79
Rot. Bonds3

About 4-(4-bromophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-one

4-(4-bromophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-one (PubChem CID 59175776) has the molecular formula C10H10BrN3O2 and a molecular weight of 284.11 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-one
PubChem CID59175776
Molecular FormulaC10H10BrN3O2
Molecular Weight284.11 g/mol
Exact Mass283.00
IUPAC Name4-(4-bromophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(Br)cc2)cnn1CCO
InChIInChI=1S/C10H10BrN3O2/c11-8-1-3-9(4-2-8)13-7-12-14(5-6-15)10(13)16/h1-4,7,15H,5-6H2
InChIKeyKEDBNNPMUQLTDF-UHFFFAOYSA-N
XLogP0.79
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-(4-bromophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-one (CID 59175776) is 4-(4-bromophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(4-bromophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-(4-bromophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-one is O=c1n(-c2ccc(Br)cc2)cnn1CCO.
What is the InChIKey of 4-(4-bromophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-one?
The InChIKey is KEDBNNPMUQLTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2/c11-8-1-3-9(4-2-8)13-7-12-14(5-6-15)10(13)16/h1-4,7,15H,5-6H2.
What are the key properties of 4-(4-bromophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-one?
4-(4-bromophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-one has a molecular weight of 284.11 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 59175776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).