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

C16H23N5 — CID 112959691

IUPAC5-N-(3,5-dimethylphenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)cc(Nc2cnnc(NCCC(C)C)n2)c1
InChIInChI=1S/C16H23N5/c1-11(2)5-6-17-16-20-15(10-18-21-16)19-14-8-12(3)7-13(4)9-14/h7-11H,5-6H2,1-4H3,(H2,17,19,20,21)
InChIKeyNIOOGGSMXDBXAL-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.69
Rot. Bonds6

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

5-N-(3,5-dimethylphenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112959691) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 5-N-(3,5-dimethylphenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3,5-dimethylphenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
PubChem CID112959691
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name5-N-(3,5-dimethylphenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)cc(Nc2cnnc(NCCC(C)C)n2)c1
InChIInChI=1S/C16H23N5/c1-11(2)5-6-17-16-20-15(10-18-21-16)19-14-8-12(3)7-13(4)9-14/h7-11H,5-6H2,1-4H3,(H2,17,19,20,21)
InChIKeyNIOOGGSMXDBXAL-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 ≤ 500285.39
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-(4-fluorophenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
CID 112959706
3-N-tert-butyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959034
2-N-(3,5-dimethylphenyl)-6-methyl-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112925161
5-N-(3-methylphenyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940546
3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950656
5-N-(3,5-dimethylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948441
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943199
3-N-(2,4-dimethylphenyl)-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
CID 112959570
3-N-(2,5-dimethylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963213
3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963483
5-N-(3,5-dimethylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963476

Frequently Asked Questions

What is the IUPAC name of 5-N-(3,5-dimethylphenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3,5-dimethylphenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine (CID 112959691) is 5-N-(3,5-dimethylphenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3,5-dimethylphenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3,5-dimethylphenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine is Cc1cc(C)cc(Nc2cnnc(NCCC(C)C)n2)c1.
What is the InChIKey of 5-N-(3,5-dimethylphenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is NIOOGGSMXDBXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-11(2)5-6-17-16-20-15(10-18-21-16)19-14-8-12(3)7-13(4)9-14/h7-11H,5-6H2,1-4H3,(H2,17,19,20,21).
What are the key properties of 5-N-(3,5-dimethylphenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine?
5-N-(3,5-dimethylphenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 285.39 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 5-N-(3,5-dimethylphenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112959691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).