3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine

C15H20N6O2S — CID 112954913

IUPAC3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
SMILESCN(C)c1ccc(Nc2nncc(NC3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C15H20N6O2S/c1-21(2)13-5-3-11(4-6-13)18-15-19-14(9-16-20-15)17-12-7-8-24(22,23)10-12/h3-6,9,12H,7-8,10H2,1-2H3,(H2,17,18,19,20)
InChIKeyIPUOKFZMXCCQKB-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.28
Rot. Bonds5

About 3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine

3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine (PubChem CID 112954913) has the molecular formula C15H20N6O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
PubChem CID112954913
Molecular FormulaC15H20N6O2S
Molecular Weight348.43 g/mol
Exact Mass348.14
IUPAC Name3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
SMILESCN(C)c1ccc(Nc2nncc(NC3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C15H20N6O2S/c1-21(2)13-5-3-11(4-6-13)18-15-19-14(9-16-20-15)17-12-7-8-24(22,23)10-12/h3-6,9,12H,7-8,10H2,1-2H3,(H2,17,18,19,20)
InChIKeyIPUOKFZMXCCQKB-UHFFFAOYSA-N
XLogP1.28
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921770
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112895914
5-N-[4-(diethylamino)phenyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955047
5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954892
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112954871
6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862012
5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955022
1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112954905
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-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112954949
3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112955028
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954897

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine (CID 112954913) is 3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine is CN(C)c1ccc(Nc2nncc(NC3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of 3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
The InChIKey is IPUOKFZMXCCQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2S/c1-21(2)13-5-3-11(4-6-13)18-15-19-14(9-16-20-15)17-12-7-8-24(22,23)10-12/h3-6,9,12H,7-8,10H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine has a molecular weight of 348.43 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).