1-[3-[[3-(2-methyl-6-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone

C21H23N5O — CID 112965141

IUPAC1-[3-[[3-(2-methyl-6-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cnnc(Nc3c(C)cccc3C(C)C)n2)c1
InChIInChI=1S/C21H23N5O/c1-13(2)18-10-5-7-14(3)20(18)25-21-24-19(12-22-26-21)23-17-9-6-8-16(11-17)15(4)27/h5-13H,1-4H3,(H2,23,24,25,26)
InChIKeyWMIILEVBOOVTRX-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.99
Rot. Bonds6

About 1-[3-[[3-(2-methyl-6-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone

1-[3-[[3-(2-methyl-6-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone (PubChem CID 112965141) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[3-[[3-(2-methyl-6-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[3-(2-methyl-6-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
PubChem CID112965141
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name1-[3-[[3-(2-methyl-6-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cnnc(Nc3c(C)cccc3C(C)C)n2)c1
InChIInChI=1S/C21H23N5O/c1-13(2)18-10-5-7-14(3)20(18)25-21-24-19(12-22-26-21)23-17-9-6-8-16(11-17)15(4)27/h5-13H,1-4H3,(H2,23,24,25,26)
InChIKeyWMIILEVBOOVTRX-UHFFFAOYSA-N
XLogP4.99
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[3-(2-methyl-6-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112968409
3-N-(3-bromophenyl)-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965107
5-N-(4-methoxyphenyl)-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965132
1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112966020
1-[3-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967626
N-[3-[[3-(2-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112961895
1-[3-[[5-(tert-butylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112958956
1-[3-[[5-(3-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112966164
1-[3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112952730
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
N-(3-acetylphenyl)-2-(2-methyl-6-propan-2-ylanilino)pyridine-4-carboxamide
CID 109177154
N-[3-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112961791

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(2-methyl-6-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[3-(2-methyl-6-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone (CID 112965141) is 1-[3-[[3-(2-methyl-6-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[3-(2-methyl-6-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[3-(2-methyl-6-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2cnnc(Nc3c(C)cccc3C(C)C)n2)c1.
What is the InChIKey of 1-[3-[[3-(2-methyl-6-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The InChIKey is WMIILEVBOOVTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-13(2)18-10-5-7-14(3)20(18)25-21-24-19(12-22-26-21)23-17-9-6-8-16(11-17)15(4)27/h5-13H,1-4H3,(H2,23,24,25,26).
What are the key properties of 1-[3-[[3-(2-methyl-6-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
1-[3-[[3-(2-methyl-6-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone has a molecular weight of 361.45 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(2-methyl-6-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112965141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).