5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine

C16H21N5O2S — CID 112954871

IUPAC5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2nncc(NC3CCS(=O)(=O)C3)n2)c(C)c1
InChIInChI=1S/C16H21N5O2S/c1-10-6-11(2)15(12(3)7-10)20-16-19-14(8-17-21-16)18-13-4-5-24(22,23)9-13/h6-8,13H,4-5,9H2,1-3H3,(H2,18,19,20,21)
InChIKeyPFLBOMQKUJBGDU-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.14
Rot. Bonds4

About 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine

5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112954871) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112954871
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2nncc(NC3CCS(=O)(=O)C3)n2)c(C)c1
InChIInChI=1S/C16H21N5O2S/c1-10-6-11(2)15(12(3)7-10)20-16-19-14(8-17-21-16)18-13-4-5-24(22,23)9-13/h6-8,13H,4-5,9H2,1-3H3,(H2,18,19,20,21)
InChIKeyPFLBOMQKUJBGDU-UHFFFAOYSA-N
XLogP2.14
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112954913
5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954892
1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112954905
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112954949
3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112944923
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954897
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112896000
5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955022
N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351769
5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954444
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-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955032

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112954871) is 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(C)c(Nc2nncc(NC3CCS(=O)(=O)C3)n2)c(C)c1.
What is the InChIKey of 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is PFLBOMQKUJBGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-10-6-11(2)15(12(3)7-10)20-16-19-14(8-17-21-16)18-13-4-5-24(22,23)9-13/h6-8,13H,4-5,9H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 347.44 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).