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

C16H21N5O — CID 112944434

IUPAC3-N-ethyl-5-N-(oxolan-2-ylmethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCCN(c1ccccc1)c1nncc(NCC2CCCO2)n1
InChIInChI=1S/C16H21N5O/c1-2-21(13-7-4-3-5-8-13)16-19-15(12-18-20-16)17-11-14-9-6-10-22-14/h3-5,7-8,12,14H,2,6,9-11H2,1H3,(H,17,19,20)
InChIKeySFMVMTKJGGYARA-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.62
Rot. Bonds6

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

3-N-ethyl-5-N-(oxolan-2-ylmethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine (PubChem CID 112944434) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-N-ethyl-5-N-(oxolan-2-ylmethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-ethyl-5-N-(oxolan-2-ylmethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
PubChem CID112944434
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name3-N-ethyl-5-N-(oxolan-2-ylmethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCCN(c1ccccc1)c1nncc(NCC2CCCO2)n1
InChIInChI=1S/C16H21N5O/c1-2-21(13-7-4-3-5-8-13)16-19-15(12-18-20-16)17-11-14-9-6-10-22-14/h3-5,7-8,12,14H,2,6,9-11H2,1H3,(H,17,19,20)
InChIKeySFMVMTKJGGYARA-UHFFFAOYSA-N
XLogP2.62
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-(oxolan-2-ylmethyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112944414
4-N-ethyl-6-N-(oxolan-2-ylmethyl)-4-N,2-diphenylpyrimidine-4,6-diamine
CID 112880661
4-N-ethyl-6-N-(oxolan-2-ylmethyl)-4-N-phenylpyrimidine-4,6-diamine
CID 112857277
2-N,2-N-diethyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886716
3-N-(2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944420
3-N-ethyl-5-N-pentyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112959814
3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944433
5-N-(oxolan-2-ylmethyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944366
N-[[(2R)-oxolan-2-yl]methyl]quinoxalin-2-amine
CID 33370324
5-N-(2-ethylphenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944614
3-N-[3-(dimethylamino)propyl]-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944346
3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944499

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-5-N-(oxolan-2-ylmethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-ethyl-5-N-(oxolan-2-ylmethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine (CID 112944434) is 3-N-ethyl-5-N-(oxolan-2-ylmethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-ethyl-5-N-(oxolan-2-ylmethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-ethyl-5-N-(oxolan-2-ylmethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine is CCN(c1ccccc1)c1nncc(NCC2CCCO2)n1.
What is the InChIKey of 3-N-ethyl-5-N-(oxolan-2-ylmethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The InChIKey is SFMVMTKJGGYARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-2-21(13-7-4-3-5-8-13)16-19-15(12-18-20-16)17-11-14-9-6-10-22-14/h3-5,7-8,12,14H,2,6,9-11H2,1H3,(H,17,19,20).
What are the key properties of 3-N-ethyl-5-N-(oxolan-2-ylmethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine?
3-N-ethyl-5-N-(oxolan-2-ylmethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine has a molecular weight of 299.38 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-5-N-(oxolan-2-ylmethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112944434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).