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

C21H24N6O — CID 112968441

IUPAC1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCCN(CC)c1ccc(Nc2cnnc(Nc3ccc(C(C)=O)cc3)n2)cc1
InChIInChI=1S/C21H24N6O/c1-4-27(5-2)19-12-10-17(11-13-19)23-20-14-22-26-21(25-20)24-18-8-6-16(7-9-18)15(3)28/h6-14H,4-5H2,1-3H3,(H2,23,24,25,26)
InChIKeyDLPUFIVWHUYMML-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.41
Rot. Bonds8

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

1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone (PubChem CID 112968441) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
PubChem CID112968441
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCCN(CC)c1ccc(Nc2cnnc(Nc3ccc(C(C)=O)cc3)n2)cc1
InChIInChI=1S/C21H24N6O/c1-4-27(5-2)19-12-10-17(11-13-19)23-20-14-22-26-21(25-20)24-18-8-6-16(7-9-18)15(3)28/h6-14H,4-5H2,1-3H3,(H2,23,24,25,26)
InChIKeyDLPUFIVWHUYMML-UHFFFAOYSA-N
XLogP4.41
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[3-[4-(diethylamino)anilino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968550
N-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112968581
5-N-[4-(diethylamino)phenyl]-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112968894
1-[4-[[3-(2-ethylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112964102
N-[4-[[3-(4-acetamidoanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968545
5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112958966
1-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112940209
5-N-[4-(diethylamino)phenyl]-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112968893
1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112968120
1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967900
5-N-[4-(diethylamino)phenyl]-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967283
3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966687

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone (CID 112968441) is 1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone is CCN(CC)c1ccc(Nc2cnnc(Nc3ccc(C(C)=O)cc3)n2)cc1.
What is the InChIKey of 1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The InChIKey is DLPUFIVWHUYMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-4-27(5-2)19-12-10-17(11-13-19)23-20-14-22-26-21(25-20)24-18-8-6-16(7-9-18)15(3)28/h6-14H,4-5H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone has a molecular weight of 376.46 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112968441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).