1-[4-[[5-(2-bromoanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone

C17H14BrN5O — CID 112968448

IUPAC1-[4-[[5-(2-bromoanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nncc(Nc3ccccc3Br)n2)cc1
InChIInChI=1S/C17H14BrN5O/c1-11(24)12-6-8-13(9-7-12)20-17-22-16(10-19-23-17)21-15-5-3-2-4-14(15)18/h2-10H,1H3,(H2,20,21,22,23)
InChIKeyCVSHDYAQSFCCKJ-UHFFFAOYSA-N
MW384.24 g/mol
LogP4.32
Rot. Bonds5

About 1-[4-[[5-(2-bromoanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone

1-[4-[[5-(2-bromoanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone (PubChem CID 112968448) has the molecular formula C17H14BrN5O and a molecular weight of 384.24 g/mol. Its IUPAC name is 1-[4-[[5-(2-bromoanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-(2-bromoanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
PubChem CID112968448
Molecular FormulaC17H14BrN5O
Molecular Weight384.24 g/mol
Exact Mass383.04
IUPAC Name1-[4-[[5-(2-bromoanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nncc(Nc3ccccc3Br)n2)cc1
InChIInChI=1S/C17H14BrN5O/c1-11(24)12-6-8-13(9-7-12)20-17-22-16(10-19-23-17)21-15-5-3-2-4-14(15)18/h2-10H,1H3,(H2,20,21,22,23)
InChIKeyCVSHDYAQSFCCKJ-UHFFFAOYSA-N
XLogP4.32
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112963851
1-[4-[[3-(2-ethylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112964102
1-[4-[[3-(2-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967821
1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968441
1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967900
1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112968120
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
5-N-(2-bromophenyl)-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965815
1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112966569
1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112968409
N-[4-[[3-(4-acetamidoanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968545
methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967786

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(2-bromoanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[5-(2-bromoanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone (CID 112968448) is 1-[4-[[5-(2-bromoanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[5-(2-bromoanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[5-(2-bromoanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nncc(Nc3ccccc3Br)n2)cc1.
What is the InChIKey of 1-[4-[[5-(2-bromoanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The InChIKey is CVSHDYAQSFCCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O/c1-11(24)12-6-8-13(9-7-12)20-17-22-16(10-19-23-17)21-15-5-3-2-4-14(15)18/h2-10H,1H3,(H2,20,21,22,23).
What are the key properties of 1-[4-[[5-(2-bromoanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
1-[4-[[5-(2-bromoanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone has a molecular weight of 384.24 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(2-bromoanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112968448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).