5-[(4-bromoanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one

C15H16BrN5O2 — CID 135632262

IUPAC5-[(4-bromoanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one
SMILESCc1noc(C)c1Cn1nc(CNc2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C15H16BrN5O2/c1-9-13(10(2)23-20-9)8-21-15(22)18-14(19-21)7-17-12-5-3-11(16)4-6-12/h3-6,17H,7-8H2,1-2H3,(H,18,19,22)
InChIKeyZMOLWUBWXUPZSG-UHFFFAOYSA-N
MW378.23 g/mol
LogP2.60
Rot. Bonds5

About 5-[(4-bromoanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one

5-[(4-bromoanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one (PubChem CID 135632262) has the molecular formula C15H16BrN5O2 and a molecular weight of 378.23 g/mol. Its IUPAC name is 5-[(4-bromoanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(4-bromoanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one
PubChem CID135632262
Molecular FormulaC15H16BrN5O2
Molecular Weight378.23 g/mol
Exact Mass377.05
IUPAC Name5-[(4-bromoanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one
SMILESCc1noc(C)c1Cn1nc(CNc2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C15H16BrN5O2/c1-9-13(10(2)23-20-9)8-21-15(22)18-14(19-21)7-17-12-5-3-11(16)4-6-12/h3-6,17H,7-8H2,1-2H3,(H,18,19,22)
InChIKeyZMOLWUBWXUPZSG-UHFFFAOYSA-N
XLogP2.60
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one
CID 135633006
5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one
CID 135632315
5-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)methyl]-4H-1,2,4-triazol-3-one
CID 135658218
3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline
CID 104937892
5-(4-bromophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one
CID 1412283
5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one
CID 135658647
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrimidin-4-one
CID 115679422
2-(4-bromophenoxy)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 78943613
3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyaniline
CID 63997036
4-butyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline
CID 28781531
N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 43647767
1-(2,4-dibromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 79236475

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromoanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(4-bromoanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one (CID 135632262) is 5-[(4-bromoanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(4-bromoanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(4-bromoanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one is Cc1noc(C)c1Cn1nc(CNc2ccc(Br)cc2)[nH]c1=O.
What is the InChIKey of 5-[(4-bromoanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one?
The InChIKey is ZMOLWUBWXUPZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O2/c1-9-13(10(2)23-20-9)8-21-15(22)18-14(19-21)7-17-12-5-3-11(16)4-6-12/h3-6,17H,7-8H2,1-2H3,(H,18,19,22).
What are the key properties of 5-[(4-bromoanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one?
5-[(4-bromoanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one has a molecular weight of 378.23 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromoanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135632262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).