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

C16H21N5O3S — CID 112954444

IUPAC5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CCNc2nncc(NC3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C16H21N5O3S/c1-24-14-4-2-12(3-5-14)6-8-17-16-20-15(10-18-21-16)19-13-7-9-25(22,23)11-13/h2-5,10,13H,6-9,11H2,1H3,(H2,17,19,20,21)
InChIKeyLEJZFRCRQCIFKM-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.13
Rot. Bonds7

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

5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112954444) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112954444
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CCNc2nncc(NC3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C16H21N5O3S/c1-24-14-4-2-12(3-5-14)6-8-17-16-20-15(10-18-21-16)19-13-7-9-25(22,23)11-13/h2-5,10,13H,6-9,11H2,1H3,(H2,17,19,20,21)
InChIKeyLEJZFRCRQCIFKM-UHFFFAOYSA-N
XLogP1.13
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-N-cyclopropyl-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112939131
4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874271
3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112944923
3-N-cyclopropyl-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112939328
5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954892
5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955032
N-(1,1-dioxothiolan-3-yl)-5-methoxypyridin-2-amine
CID 106503952
5-N-cyclohexyl-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112942210
5-N-[2-(3-chlorophenyl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112954983
N-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide
CID 109284908
5-N-cyclopropyl-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112939128
2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112895827

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112954444) is 5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is COc1ccc(CCNc2nncc(NC3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of 5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is LEJZFRCRQCIFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-24-14-4-2-12(3-5-14)6-8-17-16-20-15(10-18-21-16)19-13-7-9-25(22,23)11-13/h2-5,10,13H,6-9,11H2,1H3,(H2,17,19,20,21).
What are the key properties of 5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 363.44 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 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-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).