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

C12H21N5O2S — CID 112940114

IUPAC3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1nncc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H21N5O2S/c1-3-4-6-13-12-15-11(8-14-16-12)17(2)10-5-7-20(18,19)9-10/h8,10H,3-7,9H2,1-2H3,(H,13,15,16)
InChIKeySMAXJUXJNJRLQH-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.71
Rot. Bonds6

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

3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 112940114) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
PubChem CID112940114
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1nncc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H21N5O2S/c1-3-4-6-13-12-15-11(8-14-16-12)17(2)10-5-7-20(18,19)9-10/h8,10H,3-7,9H2,1-2H3,(H,13,15,16)
InChIKeySMAXJUXJNJRLQH-UHFFFAOYSA-N
XLogP0.71
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955124
6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112867879
5-N-(1,1-dioxothiolan-3-yl)-3-N-(4-fluorophenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955136
3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955139
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-N-butyl-3-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112954978
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-pentylpyrimidine-2,4-diamine
CID 112923041
6-N-(1,1-dioxothiolan-3-yl)-6-N-methyl-2-N-propylpyridine-2,6-diamine
CID 80789903
3-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-5-amine
CID 112955110
3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112941666
N-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109340046

Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine (CID 112940114) is 3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine is CCCCNc1nncc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is SMAXJUXJNJRLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-3-4-6-13-12-15-11(8-14-16-12)17(2)10-5-7-20(18,19)9-10/h8,10H,3-7,9H2,1-2H3,(H,13,15,16).
What are the key properties of 3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine has a molecular weight of 299.40 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).