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

C9H8BrN3O — CID 163257068

IUPAC3-(2-bromophenyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2ccccc2Br)n[nH]c1=O
InChIInChI=1S/C9H8BrN3O/c1-13-8(11-12-9(13)14)6-4-2-3-5-7(6)10/h2-5H,1H3,(H,12,14)
InChIKeySHGDXXRPJIIDIL-UHFFFAOYSA-N
MW254.09 g/mol
LogP1.54
Rot. Bonds1

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

3-(2-bromophenyl)-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 163257068) has the molecular formula C9H8BrN3O and a molecular weight of 254.09 g/mol. Its IUPAC name is 3-(2-bromophenyl)-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID163257068
Molecular FormulaC9H8BrN3O
Molecular Weight254.09 g/mol
Exact Mass252.99
IUPAC Name3-(2-bromophenyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2ccccc2Br)n[nH]c1=O
InChIInChI=1S/C9H8BrN3O/c1-13-8(11-12-9(13)14)6-4-2-3-5-7(6)10/h2-5H,1H3,(H,12,14)
InChIKeySHGDXXRPJIIDIL-UHFFFAOYSA-N
XLogP1.54
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.09
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-bromophenyl)-4-methyl-1H-1,2,4-triazol-5-one (CID 163257068) is 3-(2-bromophenyl)-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-bromophenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-bromophenyl)-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(-c2ccccc2Br)n[nH]c1=O.
What is the InChIKey of 3-(2-bromophenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is SHGDXXRPJIIDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O/c1-13-8(11-12-9(13)14)6-4-2-3-5-7(6)10/h2-5H,1H3,(H,12,14).
What are the key properties of 3-(2-bromophenyl)-4-methyl-1H-1,2,4-triazol-5-one?
3-(2-bromophenyl)-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 254.09 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 163257068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).