3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine

C19H22N6 — CID 112952544

IUPAC3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)c1ccc(Nc2nncc(NCc3ccncc3)n2)cc1
InChIInChI=1S/C19H22N6/c1-19(2,3)15-4-6-16(7-5-15)23-18-24-17(13-22-25-18)21-12-14-8-10-20-11-9-14/h4-11,13H,12H2,1-3H3,(H2,21,23,24,25)
InChIKeyXCVDLEHVFSIMKJ-UHFFFAOYSA-N
MW334.43 g/mol
LogP3.92
Rot. Bonds5

About 3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine

3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112952544) has the molecular formula C19H22N6 and a molecular weight of 334.43 g/mol. Its IUPAC name is 3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112952544
Molecular FormulaC19H22N6
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC Name3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)c1ccc(Nc2nncc(NCc3ccncc3)n2)cc1
InChIInChI=1S/C19H22N6/c1-19(2,3)15-4-6-16(7-5-15)23-18-24-17(13-22-25-18)21-12-14-8-10-20-11-9-14/h4-11,13H,12H2,1-3H3,(H2,21,23,24,25)
InChIKeyXCVDLEHVFSIMKJ-UHFFFAOYSA-N
XLogP3.92
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

ethyl 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112952603
5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939983
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951368
3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947704
3-N-(4-tert-butylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939591
5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939909
3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952533
5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine
CID 112947619
3-N-(2-fluorophenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952545
3-N-(4-chlorophenyl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951097
3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952596
3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939713

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112952544) is 3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine is CC(C)(C)c1ccc(Nc2nncc(NCc3ccncc3)n2)cc1.
What is the InChIKey of 3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is XCVDLEHVFSIMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6/c1-19(2,3)15-4-6-16(7-5-15)23-18-24-17(13-22-25-18)21-12-14-8-10-20-11-9-14/h4-11,13H,12H2,1-3H3,(H2,21,23,24,25).
What are the key properties of 3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 334.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112952544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).