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

C20H21N5O — CID 112951649

IUPAC1-[4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCCN(Cc1ccccc1)c1cnnc(Nc2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C20H21N5O/c1-3-25(14-16-7-5-4-6-8-16)19-13-21-24-20(23-19)22-18-11-9-17(10-12-18)15(2)26/h4-13H,3,14H2,1-2H3,(H,22,23,24)
InChIKeyGZCUTBMUVQDZDW-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.84
Rot. Bonds7

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

1-[4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone (PubChem CID 112951649) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
PubChem CID112951649
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name1-[4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCCN(Cc1ccccc1)c1cnnc(Nc2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C20H21N5O/c1-3-25(14-16-7-5-4-6-8-16)19-13-21-24-20(23-19)22-18-11-9-17(10-12-18)15(2)26/h4-13H,3,14H2,1-2H3,(H,22,23,24)
InChIKeyGZCUTBMUVQDZDW-UHFFFAOYSA-N
XLogP3.84
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112951672
5-N-benzyl-5-N-ethyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951598
5-N-benzyl-3-N-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951632
5-N-benzyl-5-N-ethyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112951674
1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968441
5-N-benzyl-5-N-ethyl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951614
5-N,5-N-diethyl-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112958215
5-N-benzyl-3-N-phenyl-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959376
5-N-benzyl-3-N-(4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959379
3-N-benzyl-5-N,5-N-diethyl-1,2,4-triazine-3,5-diamine
CID 112947736
methyl 4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962413
5-N-benzyl-5-N-ethyl-3-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947355

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone (CID 112951649) is 1-[4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone is CCN(Cc1ccccc1)c1cnnc(Nc2ccc(C(C)=O)cc2)n1.
What is the InChIKey of 1-[4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The InChIKey is GZCUTBMUVQDZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-3-25(14-16-7-5-4-6-8-16)19-13-21-24-20(23-19)22-18-11-9-17(10-12-18)15(2)26/h4-13H,3,14H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
1-[4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone has a molecular weight of 347.42 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112951649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).