3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine

C11H17N5O2S — CID 112939527

IUPAC3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
SMILESC=CCNc1cnnc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H17N5O2S/c1-3-5-12-10-7-13-15-11(14-10)16(2)9-4-6-19(17,18)8-9/h3,7,9H,1,4-6,8H2,2H3,(H,12,14,15)
InChIKeyICZBWKSYOVFQCW-UHFFFAOYSA-N
MW283.36 g/mol
LogP0.09
Rot. Bonds5

About 3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine

3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine (PubChem CID 112939527) has the molecular formula C11H17N5O2S and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
PubChem CID112939527
Molecular FormulaC11H17N5O2S
Molecular Weight283.36 g/mol
Exact Mass283.11
IUPAC Name3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
SMILESC=CCNc1cnnc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H17N5O2S/c1-3-5-12-10-7-13-15-11(14-10)16(2)9-4-6-19(17,18)8-9/h3,7,9H,1,4-6,8H2,2H3,(H,12,14,15)
InChIKeyICZBWKSYOVFQCW-UHFFFAOYSA-N
XLogP0.09
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112941465
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112942972
3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949556
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112955209
3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethylphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955236
5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955285
5-N-(3,4-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955270
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112955289
1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112955274
4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933432
4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112913456
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide
CID 109110428

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine (CID 112939527) is 3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine is C=CCNc1cnnc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The InChIKey is ICZBWKSYOVFQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2S/c1-3-5-12-10-7-13-15-11(14-10)16(2)9-4-6-19(17,18)8-9/h3,7,9H,1,4-6,8H2,2H3,(H,12,14,15).
What are the key properties of 3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine has a molecular weight of 283.36 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112939527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).