5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine

C17H23N5O3S — CID 112954006

IUPAC5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCOc1ccccc1CCNc1nncc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H23N5O3S/c1-22(14-8-10-26(23,24)12-14)16-11-19-21-17(20-16)18-9-7-13-5-3-4-6-15(13)25-2/h3-6,11,14H,7-10,12H2,1-2H3,(H,18,20,21)
InChIKeyNJHRRRWTBONFCB-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.16
Rot. Bonds7

About 5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine

5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 112954006) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine
PubChem CID112954006
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCOc1ccccc1CCNc1nncc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H23N5O3S/c1-22(14-8-10-26(23,24)12-14)16-11-19-21-17(20-16)18-9-7-13-5-3-4-6-15(13)25-2/h3-6,11,14H,7-10,12H2,1-2H3,(H,18,20,21)
InChIKeyNJHRRRWTBONFCB-UHFFFAOYSA-N
XLogP1.16
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112940114
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955124
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895021
5-N-(1,1-dioxothiolan-3-yl)-3-N-(4-fluorophenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955136
5-N-ethyl-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112954108
3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955139
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 108899906
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938733
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950746
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-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 109234177
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308551

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 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) is 5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine is COc1ccccc1CCNc1nncc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is NJHRRRWTBONFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-22(14-8-10-26(23,24)12-14)16-11-19-21-17(20-16)18-9-7-13-5-3-4-6-15(13)25-2/h3-6,11,14H,7-10,12H2,1-2H3,(H,18,20,21).
What are the key properties of 5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine?
5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine has a molecular weight of 377.47 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).