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

C13H14F3N5 — CID 112940064

IUPAC5-N-butyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1cnnc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C13H14F3N5/c1-2-3-6-17-10-7-18-21-13(20-10)19-9-5-4-8(14)11(15)12(9)16/h4-5,7H,2-3,6H2,1H3,(H2,17,19,20,21)
InChIKeyBYTNCFORTVZACB-UHFFFAOYSA-N
MW297.28 g/mol
LogP3.24
Rot. Bonds6

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

5-N-butyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112940064) has the molecular formula C13H14F3N5 and a molecular weight of 297.28 g/mol. Its IUPAC name is 5-N-butyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-butyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112940064
Molecular FormulaC13H14F3N5
Molecular Weight297.28 g/mol
Exact Mass297.12
IUPAC Name5-N-butyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1cnnc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C13H14F3N5/c1-2-3-6-17-10-7-18-21-13(20-10)19-9-5-4-8(14)11(15)12(9)16/h4-5,7H,2-3,6H2,1H3,(H2,17,19,20,21)
InChIKeyBYTNCFORTVZACB-UHFFFAOYSA-N
XLogP3.24
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-N-propyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112938485
5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112961112
5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939963
5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939983
3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959872
3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964950
3-N-(2-chlorophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959825
3-N-(3,4-difluorophenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938487
3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959821
3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112940107
3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945570
5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969528

Frequently Asked Questions

What is the IUPAC name of 5-N-butyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-butyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112940064) is 5-N-butyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-butyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-butyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine is CCCCNc1cnnc(Nc2ccc(F)c(F)c2F)n1.
What is the InChIKey of 5-N-butyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is BYTNCFORTVZACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5/c1-2-3-6-17-10-7-18-21-13(20-10)19-9-5-4-8(14)11(15)12(9)16/h4-5,7H,2-3,6H2,1H3,(H2,17,19,20,21).
What are the key properties of 5-N-butyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
5-N-butyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 297.28 g/mol, XLogP of 3.24, 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-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).