5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine

C16H25N5O2S — CID 112942972

IUPAC5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCN(c1nncc(NCCC2=CCCCC2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H25N5O2S/c1-21(14-8-10-24(22,23)12-14)16-19-15(11-18-20-16)17-9-7-13-5-3-2-4-6-13/h5,11,14H,2-4,6-10,12H2,1H3,(H,17,19,20)
InChIKeyMJLJBZRDMMPYCY-UHFFFAOYSA-N
MW351.48 g/mol
LogP1.80
Rot. Bonds6

About 5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine

5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 112942972) has the molecular formula C16H25N5O2S and a molecular weight of 351.48 g/mol. Its IUPAC name is 5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
PubChem CID112942972
Molecular FormulaC16H25N5O2S
Molecular Weight351.48 g/mol
Exact Mass351.17
IUPAC Name5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCN(c1nncc(NCCC2=CCCCC2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H25N5O2S/c1-21(14-8-10-24(22,23)12-14)16-19-15(11-18-20-16)17-9-7-13-5-3-2-4-6-13/h5,11,14H,2-4,6-10,12H2,1H3,(H,17,19,20)
InChIKeyMJLJBZRDMMPYCY-UHFFFAOYSA-N
XLogP1.80
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 51.80
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

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)-3-N-methyl-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112955209
5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112941465
6-[2-(cyclohexen-1-yl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 109152718
3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethylphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955236
3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949556
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-ethyl-5-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945115
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112955289
N-[2-(cyclohexen-1-yl)ethyl]-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112941997
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954123

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 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) is 5-N-[2-(cyclohexen-1-yl)ethyl]-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-[2-(cyclohexen-1-yl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine is CN(c1nncc(NCCC2=CCCCC2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is MJLJBZRDMMPYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2S/c1-21(14-8-10-24(22,23)12-14)16-19-15(11-18-20-16)17-9-7-13-5-3-2-4-6-13/h5,11,14H,2-4,6-10,12H2,1H3,(H,17,19,20).
What are the key properties of 5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine has a molecular weight of 351.48 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112942972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).