N-(1,1-dioxothiolan-3-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine

C17H22N6O2S — CID 112954955

IUPACN-(1,1-dioxothiolan-3-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
SMILESO=S1(=O)CCC(Nc2nncc(N3CCN(c4ccccc4)CC3)n2)C1
InChIInChI=1S/C17H22N6O2S/c24-26(25)11-6-14(13-26)19-17-20-16(12-18-21-17)23-9-7-22(8-10-23)15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2,(H,19,20,21)
InChIKeyGSLFJAJBZAZNGT-UHFFFAOYSA-N
MW374.47 g/mol
LogP0.80
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine

N-(1,1-dioxothiolan-3-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine (PubChem CID 112954955) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
PubChem CID112954955
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
SMILESO=S1(=O)CCC(Nc2nncc(N3CCN(c4ccccc4)CC3)n2)C1
InChIInChI=1S/C17H22N6O2S/c24-26(25)11-6-14(13-26)19-17-20-16(12-18-21-17)23-9-7-22(8-10-23)15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2,(H,19,20,21)
InChIKeyGSLFJAJBZAZNGT-UHFFFAOYSA-N
XLogP0.80
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine (CID 112954955) is N-(1,1-dioxothiolan-3-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine is O=S1(=O)CCC(Nc2nncc(N3CCN(c4ccccc4)CC3)n2)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The InChIKey is GSLFJAJBZAZNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c24-26(25)11-6-14(13-26)19-17-20-16(12-18-21-17)23-9-7-22(8-10-23)15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2,(H,19,20,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine?
N-(1,1-dioxothiolan-3-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine has a molecular weight of 374.47 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 112954955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).