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

C15H18BrN5O — CID 112944495

IUPAC3-N-(4-bromo-2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Br)ccc1Nc1nncc(NCC2CCCO2)n1
InChIInChI=1S/C15H18BrN5O/c1-10-7-11(16)4-5-13(10)19-15-20-14(9-18-21-15)17-8-12-3-2-6-22-12/h4-5,7,9,12H,2-3,6,8H2,1H3,(H2,17,19,20,21)
InChIKeyPZEVZVHZTZNSFR-UHFFFAOYSA-N
MW364.25 g/mol
LogP3.28
Rot. Bonds5

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

3-N-(4-bromo-2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112944495) has the molecular formula C15H18BrN5O and a molecular weight of 364.25 g/mol. Its IUPAC name is 3-N-(4-bromo-2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-bromo-2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112944495
Molecular FormulaC15H18BrN5O
Molecular Weight364.25 g/mol
Exact Mass363.07
IUPAC Name3-N-(4-bromo-2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Br)ccc1Nc1nncc(NCC2CCCO2)n1
InChIInChI=1S/C15H18BrN5O/c1-10-7-11(16)4-5-13(10)19-15-20-14(9-18-21-15)17-8-12-3-2-6-22-12/h4-5,7,9,12H,2-3,6,8H2,1H3,(H2,17,19,20,21)
InChIKeyPZEVZVHZTZNSFR-UHFFFAOYSA-N
XLogP3.28
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-N-(4-bromo-2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-(2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944420
3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944433
3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944499
3-N-(3-chlorophenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944446
methyl 4-[[5-(oxolan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112944478
5-N-(4-bromo-2-methylphenyl)-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941773
2,4-dibromo-N-(oxolan-2-ylmethyl)aniline
CID 60680681
5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944587
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
5-N-(oxolan-2-ylmethyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944366
5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944629

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-bromo-2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-bromo-2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112944495) is 3-N-(4-bromo-2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-bromo-2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-bromo-2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is Cc1cc(Br)ccc1Nc1nncc(NCC2CCCO2)n1.
What is the InChIKey of 3-N-(4-bromo-2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is PZEVZVHZTZNSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O/c1-10-7-11(16)4-5-13(10)19-15-20-14(9-18-21-15)17-8-12-3-2-6-22-12/h4-5,7,9,12H,2-3,6,8H2,1H3,(H2,17,19,20,21).
What are the key properties of 3-N-(4-bromo-2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
3-N-(4-bromo-2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 364.25 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-bromo-2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112944495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).