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

C13H21N5O2S — CID 112941465

IUPAC5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCN(c1nncc(NC2CCCC2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21N5O2S/c1-18(11-6-7-21(19,20)9-11)13-16-12(8-14-17-13)15-10-4-2-3-5-10/h8,10-11H,2-7,9H2,1H3,(H,15,16,17)
InChIKeyRIWJFLGFIXAKBB-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.85
Rot. Bonds4

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

5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 112941465) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
PubChem CID112941465
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCN(c1nncc(NC2CCCC2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21N5O2S/c1-18(11-6-7-21(19,20)9-11)13-16-12(8-14-17-13)15-10-4-2-3-5-10/h8,10-11H,2-7,9H2,1H3,(H,15,16,17)
InChIKeyRIWJFLGFIXAKBB-UHFFFAOYSA-N
XLogP0.85
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939527
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
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112955289
5-N-(3,4-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955270
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
1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112955274
5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
CID 63874579
4-N-cycloheptyl-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897653
3-N-benzyl-5-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951706

Frequently Asked Questions

What is the IUPAC name of 5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine (CID 112941465) is 5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine is CN(c1nncc(NC2CCCC2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is RIWJFLGFIXAKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-18(11-6-7-21(19,20)9-11)13-16-12(8-14-17-13)15-10-4-2-3-5-10/h8,10-11H,2-7,9H2,1H3,(H,15,16,17).
What are the key properties of 5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine has a molecular weight of 311.41 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112941465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).