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

C12H15N5O3S — CID 112947193

IUPAC3-N-(1,1-dioxothiolan-3-yl)-5-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESO=S1(=O)CCC(Nc2nncc(NCc3ccco3)n2)C1
InChIInChI=1S/C12H15N5O3S/c18-21(19)5-3-9(8-21)15-12-16-11(7-14-17-12)13-6-10-2-1-4-20-10/h1-2,4,7,9H,3,5-6,8H2,(H2,13,15,16,17)
InChIKeyOFJBZUHVSXOHBL-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.68
Rot. Bonds5

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

3-N-(1,1-dioxothiolan-3-yl)-5-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112947193) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-N-(1,1-dioxothiolan-3-yl)-5-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,1-dioxothiolan-3-yl)-5-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112947193
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name3-N-(1,1-dioxothiolan-3-yl)-5-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESO=S1(=O)CCC(Nc2nncc(NCc3ccco3)n2)C1
InChIInChI=1S/C12H15N5O3S/c18-21(19)5-3-9(8-21)15-12-16-11(7-14-17-12)13-6-10-2-1-4-20-10/h1-2,4,7,9H,3,5-6,8H2,(H2,13,15,16,17)
InChIKeyOFJBZUHVSXOHBL-UHFFFAOYSA-N
XLogP0.68
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-N-(1,1-dioxothiolan-3-yl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112936741
5-N-[2-(3-chlorophenyl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112954983
5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955022
5-N-[(4-chlorophenyl)methyl]-3-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947351
3-N-(1,1-dioxothiolan-3-yl)-5-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112955082
5-N-[4-(diethylamino)phenyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955047
3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112955028
5-N-(furan-2-ylmethyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112947185
3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112944923
5-N-(furan-2-ylmethyl)-3-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947236
ethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112955077
2-[(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)acetamide
CID 108996316

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-5-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-5-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112947193) is 3-N-(1,1-dioxothiolan-3-yl)-5-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(1,1-dioxothiolan-3-yl)-5-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(1,1-dioxothiolan-3-yl)-5-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is O=S1(=O)CCC(Nc2nncc(NCc3ccco3)n2)C1.
What is the InChIKey of 3-N-(1,1-dioxothiolan-3-yl)-5-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is OFJBZUHVSXOHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c18-21(19)5-3-9(8-21)15-12-16-11(7-14-17-12)13-6-10-2-1-4-20-10/h1-2,4,7,9H,3,5-6,8H2,(H2,13,15,16,17).
What are the key properties of 3-N-(1,1-dioxothiolan-3-yl)-5-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
3-N-(1,1-dioxothiolan-3-yl)-5-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 309.35 g/mol, XLogP of 0.68, 5 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-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112947193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).