3-N-benzyl-3-N-ethyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine

C22H27N5 — CID 112951760

IUPAC3-N-benzyl-3-N-ethyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(Cc1ccccc1)c1nncc(Nc2c(C)cccc2C(C)C)n1
InChIInChI=1S/C22H27N5/c1-5-27(15-18-11-7-6-8-12-18)22-25-20(14-23-26-22)24-21-17(4)10-9-13-19(21)16(2)3/h6-14,16H,5,15H2,1-4H3,(H,24,25,26)
InChIKeyYAUWEFUDLOQWDR-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.07
Rot. Bonds7

About 3-N-benzyl-3-N-ethyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine

3-N-benzyl-3-N-ethyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112951760) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-N-benzyl-3-N-ethyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-benzyl-3-N-ethyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112951760
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name3-N-benzyl-3-N-ethyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(Cc1ccccc1)c1nncc(Nc2c(C)cccc2C(C)C)n1
InChIInChI=1S/C22H27N5/c1-5-27(15-18-11-7-6-8-12-18)22-25-20(14-23-26-22)24-21-17(4)10-9-13-19(21)16(2)3/h6-14,16H,5,15H2,1-4H3,(H,24,25,26)
InChIKeyYAUWEFUDLOQWDR-UHFFFAOYSA-N
XLogP5.07
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-N-benzyl-3-N-ethyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-benzyl-5-N-(3-bromophenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951809
5-N-(2-methyl-6-propan-2-ylphenyl)-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938601
5-N-(2-methyl-6-propan-2-ylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952385
3-N-benzyl-5-N-(3,4-dimethoxyphenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951788
3-N-benzyl-5-N-(2,5-dimethylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959476
3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951804
3-N-benzyl-3-N-ethyl-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949867
3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112954271
3-N-(3-bromophenyl)-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965107
3-N-cyclohexyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112942474
5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112947662
5-N-(4-methoxyphenyl)-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965132

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-3-N-ethyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-benzyl-3-N-ethyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112951760) is 3-N-benzyl-3-N-ethyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-benzyl-3-N-ethyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-benzyl-3-N-ethyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is CCN(Cc1ccccc1)c1nncc(Nc2c(C)cccc2C(C)C)n1.
What is the InChIKey of 3-N-benzyl-3-N-ethyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is YAUWEFUDLOQWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5/c1-5-27(15-18-11-7-6-8-12-18)22-25-20(14-23-26-22)24-21-17(4)10-9-13-19(21)16(2)3/h6-14,16H,5,15H2,1-4H3,(H,24,25,26).
What are the key properties of 3-N-benzyl-3-N-ethyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-benzyl-3-N-ethyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 361.49 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-3-N-ethyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).