4-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde

C14H22N6O3S — CID 112946520

IUPAC4-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
SMILESCCN(c1nncc(N2CCN(C=O)CC2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N6O3S/c1-2-20(12-3-8-24(22,23)10-12)14-16-13(9-15-17-14)19-6-4-18(11-21)5-7-19/h9,11-12H,2-8,10H2,1H3
InChIKeyVGJUBRWWNXMLOT-UHFFFAOYSA-N
MW354.44 g/mol
LogP-0.84
Rot. Bonds5

About 4-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde

4-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde (PubChem CID 112946520) has the molecular formula C14H22N6O3S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
PubChem CID112946520
Molecular FormulaC14H22N6O3S
Molecular Weight354.44 g/mol
Exact Mass354.15
IUPAC Name4-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
SMILESCCN(c1nncc(N2CCN(C=O)CC2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N6O3S/c1-2-20(12-3-8-24(22,23)10-12)14-16-13(9-15-17-14)19-6-4-18(11-21)5-7-19/h9,11-12H,2-8,10H2,1H3
InChIKeyVGJUBRWWNXMLOT-UHFFFAOYSA-N
XLogP-0.84
TPSA99.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(3-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112956784
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956789
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945115
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956842
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956825
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidin-2-amine
CID 112894211
4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-4-carbonyl]piperazine-1-carbaldehyde
CID 109168844
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine
CID 112870856
5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112956833
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112856051
3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112941666
5-(3,4-dihydro-2H-quinolin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-3-amine
CID 112955228

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde (CID 112946520) is 4-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde is CCN(c1nncc(N2CCN(C=O)CC2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The InChIKey is VGJUBRWWNXMLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O3S/c1-2-20(12-3-8-24(22,23)10-12)14-16-13(9-15-17-14)19-6-4-18(11-21)5-7-19/h9,11-12H,2-8,10H2,1H3.
What are the key properties of 4-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
4-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde has a molecular weight of 354.44 g/mol, XLogP of -0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112946520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).