3-N-tert-butyl-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine

C20H23N5O — CID 112959095

IUPAC3-N-tert-butyl-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)Nc1nncc(Nc2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C20H23N5O/c1-20(2,3)24-19-23-18(13-21-25-19)22-16-9-11-17(12-10-16)26-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H2,22,23,24,25)
InChIKeyWSNHWMDDWQUXDK-UHFFFAOYSA-N
MW349.44 g/mol
LogP4.40
Rot. Bonds6

About 3-N-tert-butyl-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine

3-N-tert-butyl-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112959095) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-N-tert-butyl-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-tert-butyl-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112959095
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name3-N-tert-butyl-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)Nc1nncc(Nc2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C20H23N5O/c1-20(2,3)24-19-23-18(13-21-25-19)22-16-9-11-17(12-10-16)26-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H2,22,23,24,25)
InChIKeyWSNHWMDDWQUXDK-UHFFFAOYSA-N
XLogP4.40
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(2-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112965499
3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112969058
4-N-tert-butyl-6-N-(4-phenylmethoxyphenyl)pyrimidine-4,6-diamine
CID 112863831
5-N-(4-methoxyphenyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958597
5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 112945053
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112958741
5-N-benzyl-5-N-methyl-3-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112949336
ethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112959106
6-chloro-N-(4-phenylmethoxyphenyl)pyrazin-2-amine
CID 130156889
3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940614
2-(tert-butylamino)-N-(4-phenylmethoxyphenyl)pyrimidine-5-carboxamide
CID 109263041
3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940438

Frequently Asked Questions

What is the IUPAC name of 3-N-tert-butyl-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-tert-butyl-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112959095) is 3-N-tert-butyl-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-tert-butyl-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-tert-butyl-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine is CC(C)(C)Nc1nncc(Nc2ccc(OCc3ccccc3)cc2)n1.
What is the InChIKey of 3-N-tert-butyl-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is WSNHWMDDWQUXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-20(2,3)24-19-23-18(13-21-25-19)22-16-9-11-17(12-10-16)26-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 3-N-tert-butyl-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-tert-butyl-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 349.44 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-tert-butyl-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112959095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).