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

C17H25N5 — CID 112939983

IUPAC5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1cnnc(Nc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C17H25N5/c1-5-6-11-18-15-12-19-22-16(21-15)20-14-9-7-13(8-10-14)17(2,3)4/h7-10,12H,5-6,11H2,1-4H3,(H2,18,20,21,22)
InChIKeyHJXHIHOOADMABQ-UHFFFAOYSA-N
MW299.42 g/mol
LogP4.12
Rot. Bonds6

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

5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112939983) has the molecular formula C17H25N5 and a molecular weight of 299.42 g/mol. Its IUPAC name is 5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112939983
Molecular FormulaC17H25N5
Molecular Weight299.42 g/mol
Exact Mass299.21
IUPAC Name5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1cnnc(Nc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C17H25N5/c1-5-6-11-18-15-12-19-22-16(21-15)20-14-9-7-13(8-10-14)17(2,3)4/h7-10,12H,5-6,11H2,1-4H3,(H2,18,20,21,22)
InChIKeyHJXHIHOOADMABQ-UHFFFAOYSA-N
XLogP4.12
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 54.12
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

5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939963
N-[4-[[5-(butylamino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112940016
3-N-(4-tert-butylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939591
3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952544
3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953432
3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954163
5-N-butyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940044
3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959821
3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963483
N-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112940211
5-N-butyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940064
4-N-butyl-2-N-(4-tert-butylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 101120334

Frequently Asked Questions

What is the IUPAC name of 5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine (CID 112939983) is 5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine is CCCCNc1cnnc(Nc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is HJXHIHOOADMABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5/c1-5-6-11-18-15-12-19-22-16(21-15)20-14-9-7-13(8-10-14)17(2,3)4/h7-10,12H,5-6,11H2,1-4H3,(H2,18,20,21,22).
What are the key properties of 5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 299.42 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112939983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).