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

C16H21N5O — CID 112944433

IUPAC3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCCc1ccc(Nc2nncc(NCC3CCCO3)n2)cc1
InChIInChI=1S/C16H21N5O/c1-2-12-5-7-13(8-6-12)19-16-20-15(11-18-21-16)17-10-14-4-3-9-22-14/h5-8,11,14H,2-4,9-10H2,1H3,(H2,17,19,20,21)
InChIKeyBDVLANMSQDOBKA-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.77
Rot. Bonds6

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

3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112944433) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112944433
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCCc1ccc(Nc2nncc(NCC3CCCO3)n2)cc1
InChIInChI=1S/C16H21N5O/c1-2-12-5-7-13(8-6-12)19-16-20-15(11-18-21-16)17-10-14-4-3-9-22-14/h5-8,11,14H,2-4,9-10H2,1H3,(H2,17,19,20,21)
InChIKeyBDVLANMSQDOBKA-UHFFFAOYSA-N
XLogP2.77
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[5-(oxolan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112944478
3-N-(2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944420
3-N-(3-chlorophenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944446
5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944629
3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944499
4-N-(4-ethylphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112857276
3-N-(4-bromo-2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944495
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
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944669
5-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944667
5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944587

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112944433) is 3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is CCc1ccc(Nc2nncc(NCC3CCCO3)n2)cc1.
What is the InChIKey of 3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is BDVLANMSQDOBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-2-12-5-7-13(8-6-12)19-16-20-15(11-18-21-16)17-10-14-4-3-9-22-14/h5-8,11,14H,2-4,9-10H2,1H3,(H2,17,19,20,21).
What are the key properties of 3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 299.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112944433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).