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

C14H23N5O2S — CID 112955110

IUPAC3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine
SMILESCN(c1cnnc(N2CCCCCC2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H23N5O2S/c1-18(12-6-9-22(20,21)11-12)13-10-15-17-14(16-13)19-7-4-2-3-5-8-19/h10,12H,2-9,11H2,1H3
InChIKeyIJHRTWFZIYOCRQ-UHFFFAOYSA-N
MW325.44 g/mol
LogP0.88
Rot. Bonds3

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

3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine (PubChem CID 112955110) has the molecular formula C14H23N5O2S and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine
PubChem CID112955110
Molecular FormulaC14H23N5O2S
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC Name3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine
SMILESCN(c1cnnc(N2CCCCCC2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H23N5O2S/c1-18(12-6-9-22(20,21)11-12)13-10-15-17-14(16-13)19-7-4-2-3-5-8-19/h10,12H,2-9,11H2,1H3
InChIKeyIJHRTWFZIYOCRQ-UHFFFAOYSA-N
XLogP0.88
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-6-phenyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112934602
3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112940114
5-N-(1,1-dioxothiolan-3-yl)-3-N-(4-fluorophenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955136
3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955139
3-(azepan-1-yl)-N-methyl-N-phenyl-1,2,4-triazin-5-amine
CID 112961359
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249417
5-N-(1,1-dioxothiolan-3-yl)-3-N,5-N-dimethyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954687
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955124
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298262
3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955184
azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone
CID 109173464
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine
CID 62341880

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine?
The IUPAC name of 3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine (CID 112955110) is 3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine?
The canonical SMILES for 3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine is CN(c1cnnc(N2CCCCCC2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine?
The InChIKey is IJHRTWFZIYOCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2S/c1-18(12-6-9-22(20,21)11-12)13-10-15-17-14(16-13)19-7-4-2-3-5-8-19/h10,12H,2-9,11H2,1H3.
What are the key properties of 3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine?
3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine has a molecular weight of 325.44 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine is sourced from PubChem (CID 112955110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).