3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine

C22H27N5O — CID 112954163

IUPAC3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1cccc(CCNc2cnnc(Nc3ccc(C(C)(C)C)cc3)n2)c1
InChIInChI=1S/C22H27N5O/c1-22(2,3)17-8-10-18(11-9-17)25-21-26-20(15-24-27-21)23-13-12-16-6-5-7-19(14-16)28-4/h5-11,14-15H,12-13H2,1-4H3,(H2,23,25,26,27)
InChIKeyZLEKSODRGXHVJD-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.58
Rot. Bonds7

About 3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine

3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112954163) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112954163
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1cccc(CCNc2cnnc(Nc3ccc(C(C)(C)C)cc3)n2)c1
InChIInChI=1S/C22H27N5O/c1-22(2,3)17-8-10-18(11-9-17)25-21-26-20(15-24-27-21)23-13-12-16-6-5-7-19(14-16)28-4/h5-11,14-15H,12-13H2,1-4H3,(H2,23,25,26,27)
InChIKeyZLEKSODRGXHVJD-UHFFFAOYSA-N
XLogP4.58
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112954190
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112954189
3-N-(3-fluorophenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954201
ethyl 4-[[5-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112954205
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954114
5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112939915
3-N-(2,3-dimethylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954152
3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954294
3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
CID 112954242
3-N-(2-ethyl-6-methylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954156
5-N-(2-tert-butylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954272
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112954161

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112954163) is 3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is COc1cccc(CCNc2cnnc(Nc3ccc(C(C)(C)C)cc3)n2)c1.
What is the InChIKey of 3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is ZLEKSODRGXHVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-22(2,3)17-8-10-18(11-9-17)25-21-26-20(15-24-27-21)23-13-12-16-6-5-7-19(14-16)28-4/h5-11,14-15H,12-13H2,1-4H3,(H2,23,25,26,27).
What are the key properties of 3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 377.49 g/mol, XLogP of 4.58, 7 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-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).