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

C16H22N6O2S — CID 112954687

IUPAC5-N-(1,1-dioxothiolan-3-yl)-3-N,5-N-dimethyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
SMILESCN(CCc1ccncc1)c1nncc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H22N6O2S/c1-21(9-5-13-3-7-17-8-4-13)16-19-15(11-18-20-16)22(2)14-6-10-25(23,24)12-14/h3-4,7-8,11,14H,5-6,9-10,12H2,1-2H3
InChIKeyZDLSGSDQJFRNSB-UHFFFAOYSA-N
MW362.46 g/mol
LogP0.57
Rot. Bonds6

About 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

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 (PubChem CID 112954687) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-N-(1,1-dioxothiolan-3-yl)-3-N,5-N-dimethyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112954687
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name5-N-(1,1-dioxothiolan-3-yl)-3-N,5-N-dimethyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
SMILESCN(CCc1ccncc1)c1nncc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H22N6O2S/c1-21(9-5-13-3-7-17-8-4-13)16-19-15(11-18-20-16)22(2)14-6-10-25(23,24)12-14/h3-4,7-8,11,14H,5-6,9-10,12H2,1-2H3
InChIKeyZDLSGSDQJFRNSB-UHFFFAOYSA-N
XLogP0.57
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-N-cyclopropyl-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112939132
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955124
3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine
CID 112955110
3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112940114
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112955209
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 113121619
5-N-(1,1-dioxothiolan-3-yl)-3-N-(4-fluorophenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955136
5-(azepan-1-yl)-N-methyl-N-(2-pyridin-4-ylethyl)-1,2,4-triazin-3-amine
CID 112954718
5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112954006
3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethylphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955236
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939527
5-N-[2-(dimethylamino)ethyl]-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112944740

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCc1ccncc1)c1nncc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 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?
The InChIKey is ZDLSGSDQJFRNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2S/c1-21(9-5-13-3-7-17-8-4-13)16-19-15(11-18-20-16)22(2)14-6-10-25(23,24)12-14/h3-4,7-8,11,14H,5-6,9-10,12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 362.46 g/mol, XLogP of 0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 112954687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).