5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine

C17H26N6 — CID 112958966

IUPAC5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nncc(NC(C)(C)C)n2)cc1
InChIInChI=1S/C17H26N6/c1-6-23(7-2)14-10-8-13(9-11-14)19-16-20-15(12-18-22-16)21-17(3,4)5/h8-12H,6-7H2,1-5H3,(H2,19,20,21,22)
InChIKeyFVLKWGNBKRIORA-UHFFFAOYSA-N
MW314.44 g/mol
LogP3.67
Rot. Bonds6

About 5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine

5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112958966) has the molecular formula C17H26N6 and a molecular weight of 314.44 g/mol. Its IUPAC name is 5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112958966
Molecular FormulaC17H26N6
Molecular Weight314.44 g/mol
Exact Mass314.22
IUPAC Name5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nncc(NC(C)(C)C)n2)cc1
InChIInChI=1S/C17H26N6/c1-6-23(7-2)14-10-8-13(9-11-14)19-16-20-15(12-18-22-16)21-17(3,4)5/h8-12H,6-7H2,1-5H3,(H2,19,20,21,22)
InChIKeyFVLKWGNBKRIORA-UHFFFAOYSA-N
XLogP3.67
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[3-[4-(diethylamino)anilino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968550
N-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112968581
1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968441
5-N-[4-(diethylamino)phenyl]-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112968894
5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112956177
5-N-[4-(diethylamino)phenyl]-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112968893
5-N-[4-(diethylamino)phenyl]-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967283
3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966687
3-N-[4-(diethylamino)phenyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953977
5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963087
5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112968056
5-N-tert-butyl-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938566

Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine (CID 112958966) is 5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine is CCN(CC)c1ccc(Nc2nncc(NC(C)(C)C)n2)cc1.
What is the InChIKey of 5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is FVLKWGNBKRIORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6/c1-6-23(7-2)14-10-8-13(9-11-14)19-16-20-15(12-18-22-16)21-17(3,4)5/h8-12H,6-7H2,1-5H3,(H2,19,20,21,22).
What are the key properties of 5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 314.44 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112958966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).