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

C15H19N5O3S — CID 112955028

IUPAC3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCOc1ccc(Nc2cnnc(NC3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C15H19N5O3S/c1-2-23-13-5-3-11(4-6-13)17-14-9-16-20-15(19-14)18-12-7-8-24(21,22)10-12/h3-6,9,12H,2,7-8,10H2,1H3,(H2,17,18,19,20)
InChIKeyRWLATLORIHBQPW-UHFFFAOYSA-N
MW349.42 g/mol
LogP1.61
Rot. Bonds6

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

3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112955028) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112955028
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCOc1ccc(Nc2cnnc(NC3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C15H19N5O3S/c1-2-23-13-5-3-11(4-6-13)17-14-9-16-20-15(19-14)18-12-7-8-24(21,22)10-12/h3-6,9,12H,2,7-8,10H2,1H3,(H2,17,18,19,20)
InChIKeyRWLATLORIHBQPW-UHFFFAOYSA-N
XLogP1.61
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-N-[4-(diethylamino)phenyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955047
5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955022
5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955032
ethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112955077
3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112954913
3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965552
3-N-(1,1-dioxothiolan-3-yl)-5-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112955082
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-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954444
methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967580
5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958780
3-N-(4-ethoxyphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967619

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112955028) is 3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine is CCOc1ccc(Nc2cnnc(NC3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of 3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is RWLATLORIHBQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-2-23-13-5-3-11(4-6-13)17-14-9-16-20-15(19-14)18-12-7-8-24(21,22)10-12/h3-6,9,12H,2,7-8,10H2,1H3,(H2,17,18,19,20).
What are the key properties of 3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 349.42 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112955028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).