5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine

C14H23N5O3S — CID 112944570

IUPAC5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(c1cnnc(NCC2CCCO2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H23N5O3S/c1-2-19(11-5-7-23(20,21)10-11)13-9-16-18-14(17-13)15-8-12-4-3-6-22-12/h9,11-12H,2-8,10H2,1H3,(H,15,17,18)
InChIKeyRLEVGRSYFZIKEY-UHFFFAOYSA-N
MW341.44 g/mol
LogP0.48
Rot. Bonds6

About 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine

5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112944570) has the molecular formula C14H23N5O3S and a molecular weight of 341.44 g/mol. Its IUPAC name is 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112944570
Molecular FormulaC14H23N5O3S
Molecular Weight341.44 g/mol
Exact Mass341.15
IUPAC Name5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(c1cnnc(NCC2CCCO2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H23N5O3S/c1-2-19(11-5-7-23(20,21)10-11)13-9-16-18-14(17-13)15-8-12-4-3-6-22-12/h9,11-12H,2-8,10H2,1H3,(H,15,17,18)
InChIKeyRLEVGRSYFZIKEY-UHFFFAOYSA-N
XLogP0.48
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine with MolForge

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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-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951448
5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112956729
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112956738
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109365873
3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112940114
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109300733
5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944587
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112882155
5-N-(2-ethylphenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944614
5-N-(2,6-diethylphenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944621
4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886873

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112944570) is 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is CCN(c1cnnc(NCC2CCCO2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is RLEVGRSYFZIKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3S/c1-2-19(11-5-7-23(20,21)10-11)13-9-16-18-14(17-13)15-8-12-4-3-6-22-12/h9,11-12H,2-8,10H2,1H3,(H,15,17,18).
What are the key properties of 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 341.44 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112944570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).