3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine

C19H21N5O — CID 112940614

IUPAC3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)CNc1nncc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C19H21N5O/c1-14(2)12-20-19-23-18(13-21-24-19)22-15-8-10-17(11-9-15)25-16-6-4-3-5-7-16/h3-11,13-14H,12H2,1-2H3,(H2,20,22,23,24)
InChIKeyKNNXAAJROPMAHR-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.48
Rot. Bonds7

About 3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine

3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112940614) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112940614
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)CNc1nncc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C19H21N5O/c1-14(2)12-20-19-23-18(13-21-24-19)22-15-8-10-17(11-9-15)25-16-6-4-3-5-7-16/h3-11,13-14H,12H2,1-2H3,(H2,20,22,23,24)
InChIKeyKNNXAAJROPMAHR-UHFFFAOYSA-N
XLogP4.48
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(4-methoxyphenyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967421
3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943993
5-N-(4-ethylphenyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940558
5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940808
4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112883295
3-N-phenyl-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961676
methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112940603
5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112969056
5-N-[(2-methylphenyl)methyl]-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112947995
5-N-(3-methylphenyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940546
5-N-(4-methoxyphenyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958597
3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950416

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112940614) is 3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine is CC(C)CNc1nncc(Nc2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is KNNXAAJROPMAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-14(2)12-20-19-23-18(13-21-24-19)22-15-8-10-17(11-9-15)25-16-6-4-3-5-7-16/h3-11,13-14H,12H2,1-2H3,(H2,20,22,23,24).
What are the key properties of 3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 335.41 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).