3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine

C17H21N5O4S — CID 112951448

IUPAC3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
SMILESCCN(c1cnnc(NCc2ccc3c(c2)OCO3)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N5O4S/c1-2-22(13-5-6-27(23,24)10-13)16-9-19-21-17(20-16)18-8-12-3-4-14-15(7-12)26-11-25-14/h3-4,7,9,13H,2,5-6,8,10-11H2,1H3,(H,18,20,21)
InChIKeyVVEOJJSCRDNZQT-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.23
Rot. Bonds6

About 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine

3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine (PubChem CID 112951448) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
PubChem CID112951448
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
SMILESCCN(c1cnnc(NCc2ccc3c(c2)OCO3)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N5O4S/c1-2-22(13-5-6-27(23,24)10-13)16-9-19-21-17(20-16)18-8-12-3-4-14-15(7-12)26-11-25-14/h3-4,7,9,13H,2,5-6,8,10-11H2,1H3,(H,18,20,21)
InChIKeyVVEOJJSCRDNZQT-UHFFFAOYSA-N
XLogP1.23
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944570
3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112941666
5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112956729
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112951460
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890433
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
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine
CID 112951455
N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112951520
N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43087894
3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112940114
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine
CID 112939317
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940489

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine (CID 112951448) is 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine is CCN(c1cnnc(NCc2ccc3c(c2)OCO3)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine?
The InChIKey is VVEOJJSCRDNZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-2-22(13-5-6-27(23,24)10-13)16-9-19-21-17(20-16)18-8-12-3-4-14-15(7-12)26-11-25-14/h3-4,7,9,13H,2,5-6,8,10-11H2,1H3,(H,18,20,21).
What are the key properties of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine?
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine has a molecular weight of 391.45 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).