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

C14H16ClN5O2S — CID 112955139

IUPAC3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCN(c1cnnc(Nc2ccc(Cl)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClN5O2S/c1-20(12-6-7-23(21,22)9-12)13-8-16-19-14(18-13)17-11-4-2-10(15)3-5-11/h2-5,8,12H,6-7,9H2,1H3,(H,17,18,19)
InChIKeyALNNKPQKEJOIKL-UHFFFAOYSA-N
MW353.84 g/mol
LogP1.89
Rot. Bonds4

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

3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 112955139) has the molecular formula C14H16ClN5O2S and a molecular weight of 353.84 g/mol. Its IUPAC name is 3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
PubChem CID112955139
Molecular FormulaC14H16ClN5O2S
Molecular Weight353.84 g/mol
Exact Mass353.07
IUPAC Name3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCN(c1cnnc(Nc2ccc(Cl)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClN5O2S/c1-20(12-6-7-23(21,22)9-12)13-8-16-19-14(18-13)17-11-4-2-10(15)3-5-11/h2-5,8,12H,6-7,9H2,1H3,(H,17,18,19)
InChIKeyALNNKPQKEJOIKL-UHFFFAOYSA-N
XLogP1.89
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.84
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-N-(4-chlorophenyl)-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

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-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955184
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)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112956729
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112921983
3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112940114
N-[4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112921979
N-(4-chlorophenyl)-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109122960
4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112921992
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-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112954913
3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine
CID 112955110

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine (CID 112955139) is 3-N-(4-chlorophenyl)-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-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine is CN(c1cnnc(Nc2ccc(Cl)cc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is ALNNKPQKEJOIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2S/c1-20(12-6-7-23(21,22)9-12)13-8-16-19-14(18-13)17-11-4-2-10(15)3-5-11/h2-5,8,12H,6-7,9H2,1H3,(H,17,18,19).
What are the key properties of 3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine has a molecular weight of 353.84 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112955139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).