3-N-(2,4-dimethylphenyl)-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine

C16H23N5 — CID 112959570

IUPAC3-N-(2,4-dimethylphenyl)-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(NCCC(C)C)n2)c(C)c1
InChIInChI=1S/C16H23N5/c1-11(2)7-8-17-15-10-18-21-16(20-15)19-14-6-5-12(3)9-13(14)4/h5-6,9-11H,7-8H2,1-4H3,(H2,17,19,20,21)
InChIKeyDBOLPLLHINKHNA-UHFFFAOYSA-N
MW285.40 g/mol
LogP3.69
Rot. Bonds6

About 3-N-(2,4-dimethylphenyl)-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine

3-N-(2,4-dimethylphenyl)-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112959570) has the molecular formula C16H23N5 and a molecular weight of 285.40 g/mol. Its IUPAC name is 3-N-(2,4-dimethylphenyl)-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,4-dimethylphenyl)-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
PubChem CID112959570
Molecular FormulaC16H23N5
Molecular Weight285.40 g/mol
Exact Mass285.20
IUPAC Name3-N-(2,4-dimethylphenyl)-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(NCCC(C)C)n2)c(C)c1
InChIInChI=1S/C16H23N5/c1-11(2)7-8-17-15-10-18-21-16(20-15)19-14-6-5-12(3)9-13(14)4/h5-6,9-11H,7-8H2,1-4H3,(H2,17,19,20,21)
InChIKeyDBOLPLLHINKHNA-UHFFFAOYSA-N
XLogP3.69
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(2,5-dimethylphenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
CID 112959689
5-N-benzyl-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947589
3-N-butyl-5-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940162
3-N-(2,4-dimethylphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112963071
3-N-(2,4-dimethylphenyl)-5-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112955753
5-N-(2,4-dimethylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962950
5-N-(2,3-dimethylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963040
5-N-(2,4-dimethylphenyl)-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112949106
5-N-(3,5-dimethylphenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
CID 112959691
5-N-(4-chloro-2-methylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963232
3-N-benzyl-5-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947761
5-N-(4-bromo-3-methylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963098

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,4-dimethylphenyl)-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,4-dimethylphenyl)-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine (CID 112959570) is 3-N-(2,4-dimethylphenyl)-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,4-dimethylphenyl)-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,4-dimethylphenyl)-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(Nc2nncc(NCCC(C)C)n2)c(C)c1.
What is the InChIKey of 3-N-(2,4-dimethylphenyl)-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is DBOLPLLHINKHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-11(2)7-8-17-15-10-18-21-16(20-15)19-14-6-5-12(3)9-13(14)4/h5-6,9-11H,7-8H2,1-4H3,(H2,17,19,20,21).
What are the key properties of 3-N-(2,4-dimethylphenyl)-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine?
3-N-(2,4-dimethylphenyl)-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 285.40 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,4-dimethylphenyl)-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112959570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).