3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine

C18H27N5 — CID 112959821

IUPAC3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
SMILESCCCCCNc1cnnc(Nc2ccccc2C(C)(C)C)n1
InChIInChI=1S/C18H27N5/c1-5-6-9-12-19-16-13-20-23-17(22-16)21-15-11-8-7-10-14(15)18(2,3)4/h7-8,10-11,13H,5-6,9,12H2,1-4H3,(H2,19,21,22,23)
InChIKeyDNTQATNSDUGFRW-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.51
Rot. Bonds7

About 3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine

3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine (PubChem CID 112959821) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
PubChem CID112959821
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
SMILESCCCCCNc1cnnc(Nc2ccccc2C(C)(C)C)n1
InChIInChI=1S/C18H27N5/c1-5-6-9-12-19-16-13-20-23-17(22-16)21-15-11-8-7-10-14(15)18(2,3)4/h7-8,10-11,13H,5-6,9,12H2,1-4H3,(H2,19,21,22,23)
InChIKeyDNTQATNSDUGFRW-UHFFFAOYSA-N
XLogP4.51
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945509
3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959872
3-N-(2-chlorophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959825
3-N-(2-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953431
3-N-(3-chloro-2-methylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959828
4-N-butyl-2-N-(2-tert-butylphenyl)pyrimidine-2,4-diamine
CID 112882902
4-N-butyl-2-N-(2-tert-butylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112908185
5-N-(2-tert-butylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945686
5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939983
5-N-(2-tert-butylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964240
5-N-(2-tert-butylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963223
5-N-pentyl-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938570

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine (CID 112959821) is 3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine is CCCCCNc1cnnc(Nc2ccccc2C(C)(C)C)n1.
What is the InChIKey of 3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine?
The InChIKey is DNTQATNSDUGFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-5-6-9-12-19-16-13-20-23-17(22-16)21-15-11-8-7-10-14(15)18(2,3)4/h7-8,10-11,13H,5-6,9,12H2,1-4H3,(H2,19,21,22,23).
What are the key properties of 3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine?
3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine has a molecular weight of 313.45 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112959821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).