3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine

C14H15Cl2N5O2S — CID 112955184

IUPAC3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCN(c1cnnc(Nc2cc(Cl)ccc2Cl)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H15Cl2N5O2S/c1-21(10-4-5-24(22,23)8-10)13-7-17-20-14(19-13)18-12-6-9(15)2-3-11(12)16/h2-3,6-7,10H,4-5,8H2,1H3,(H,18,19,20)
InChIKeyMIWJUNNDUOJQMA-UHFFFAOYSA-N
MW388.28 g/mol
LogP2.55
Rot. Bonds4

About 3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine

3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 112955184) has the molecular formula C14H15Cl2N5O2S and a molecular weight of 388.28 g/mol. Its IUPAC name is 3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
PubChem CID112955184
Molecular FormulaC14H15Cl2N5O2S
Molecular Weight388.28 g/mol
Exact Mass387.03
IUPAC Name3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCN(c1cnnc(Nc2cc(Cl)ccc2Cl)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H15Cl2N5O2S/c1-21(10-4-5-24(22,23)8-10)13-7-17-20-14(19-13)18-12-6-9(15)2-3-11(12)16/h2-3,6-7,10H,4-5,8H2,1H3,(H,18,19,20)
InChIKeyMIWJUNNDUOJQMA-UHFFFAOYSA-N
XLogP2.55
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-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

3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955139
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955124
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-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112940114
2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923073
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112956738
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
2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine
CID 112896147
3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine
CID 112955110
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112921983
5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112956729
4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896206

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine (CID 112955184) is 3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine is CN(c1cnnc(Nc2cc(Cl)ccc2Cl)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is MIWJUNNDUOJQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N5O2S/c1-21(10-4-5-24(22,23)8-10)13-7-17-20-14(19-13)18-12-6-9(15)2-3-11(12)16/h2-3,6-7,10H,4-5,8H2,1H3,(H,18,19,20).
What are the key properties of 3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine has a molecular weight of 388.28 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112955184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).