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

C12H21N5O2S — CID 112954978

IUPAC5-N-butyl-3-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCCCCN(C)c1cnnc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H21N5O2S/c1-3-4-6-17(2)11-8-13-16-12(15-11)14-10-5-7-20(18,19)9-10/h8,10H,3-7,9H2,1-2H3,(H,14,15,16)
InChIKeyVDXUATYPJCPWQI-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.71
Rot. Bonds6

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

5-N-butyl-3-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 112954978) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 5-N-butyl-3-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-butyl-3-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
PubChem CID112954978
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name5-N-butyl-3-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCCCCN(C)c1cnnc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H21N5O2S/c1-3-4-6-17(2)11-8-13-16-12(15-11)14-10-5-7-20(18,19)9-10/h8,10H,3-7,9H2,1-2H3,(H,14,15,16)
InChIKeyVDXUATYPJCPWQI-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

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

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Launch Full Analysis

Related Compounds

3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112941666
3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112940114
3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112944923
5-N-[4-(diethylamino)phenyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955047
3-N-cyclopropyl-5-N,5-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112939367
N-(1,1-dioxothiolan-3-yl)-5-(2-ethylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112954980
3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112955028
5-N-butyl-5-N-methyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112960034
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955124
N-butyl-5-[(1,1-dioxothiolan-3-yl)amino]-N-methylpyridine-2-carboxamide
CID 109193135
N-(1,1-dioxothiolan-3-yl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112954955
3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112954913

Frequently Asked Questions

What is the IUPAC name of 5-N-butyl-3-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-butyl-3-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine (CID 112954978) is 5-N-butyl-3-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-butyl-3-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-butyl-3-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine is CCCCN(C)c1cnnc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 5-N-butyl-3-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is VDXUATYPJCPWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-3-4-6-17(2)11-8-13-16-12(15-11)14-10-5-7-20(18,19)9-10/h8,10H,3-7,9H2,1-2H3,(H,14,15,16).
What are the key properties of 5-N-butyl-3-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
5-N-butyl-3-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 5-N-butyl-3-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).