1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone

C20H29N7O — CID 112947157

IUPAC1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
SMILESCCN(CC)c1ccc(Nc2cnnc(N3CCN(C(C)=O)CC3)n2)c(C)c1
InChIInChI=1S/C20H29N7O/c1-5-25(6-2)17-7-8-18(15(3)13-17)22-19-14-21-24-20(23-19)27-11-9-26(10-12-27)16(4)28/h7-8,13-14H,5-6,9-12H2,1-4H3,(H,22,23,24)
InChIKeyASWGBWBUXGGTEV-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.44
Rot. Bonds6

About 1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone

1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone (PubChem CID 112947157) has the molecular formula C20H29N7O and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
PubChem CID112947157
Molecular FormulaC20H29N7O
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC Name1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
SMILESCCN(CC)c1ccc(Nc2cnnc(N3CCN(C(C)=O)CC3)n2)c(C)c1
InChIInChI=1S/C20H29N7O/c1-5-25(6-2)17-7-8-18(15(3)13-17)22-19-14-21-24-20(23-19)27-11-9-26(10-12-27)16(4)28/h7-8,13-14H,5-6,9-12H2,1-4H3,(H,22,23,24)
InChIKeyASWGBWBUXGGTEV-UHFFFAOYSA-N
XLogP2.44
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
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

4-N,4-N-diethyl-2-methyl-1-N-[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]benzene-1,4-diamine
CID 112946118
1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
CID 112961452
4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914804
1-[4-[5-(diethylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947046
4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112888796
ethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957184
1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone
CID 113080662
1-[4-[5-(2-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947081
1-[4-[5-(2-methoxyanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947103
1-[4-[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947154
1-[4-[5-(propylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112938312
4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine
CID 112945940

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone (CID 112947157) is 1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone is CCN(CC)c1ccc(Nc2cnnc(N3CCN(C(C)=O)CC3)n2)c(C)c1.
What is the InChIKey of 1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is ASWGBWBUXGGTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O/c1-5-25(6-2)17-7-8-18(15(3)13-17)22-19-14-21-24-20(23-19)27-11-9-26(10-12-27)16(4)28/h7-8,13-14H,5-6,9-12H2,1-4H3,(H,22,23,24).
What are the key properties of 1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone?
1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 383.50 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112947157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).