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

C12H12F3N5 — CID 112938485

IUPAC5-N-propyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCCCNc1cnnc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C12H12F3N5/c1-2-5-16-9-6-17-20-12(19-9)18-8-4-3-7(13)10(14)11(8)15/h3-4,6H,2,5H2,1H3,(H2,16,18,19,20)
InChIKeyKVYQCOSEVVIRKU-UHFFFAOYSA-N
MW283.26 g/mol
LogP2.85
Rot. Bonds5

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

5-N-propyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112938485) has the molecular formula C12H12F3N5 and a molecular weight of 283.26 g/mol. Its IUPAC name is 5-N-propyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-propyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112938485
Molecular FormulaC12H12F3N5
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name5-N-propyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCCCNc1cnnc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C12H12F3N5/c1-2-5-16-9-6-17-20-12(19-9)18-8-4-3-7(13)10(14)11(8)15/h3-4,6H,2,5H2,1H3,(H2,16,18,19,20)
InChIKeyKVYQCOSEVVIRKU-UHFFFAOYSA-N
XLogP2.85
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-N-butyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940064
3-N-(3,4-difluorophenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938487
5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112961112
3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964950
5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969528
3-N-propyl-5-N-(2,3,4-trifluorophenyl)pyridine-3,5-diamine
CID 104532161
3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945570
5-N-pentyl-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938570
5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938520
5-N-propyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112938432
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938477
5-(4-methylpiperidin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine
CID 112942742

Frequently Asked Questions

What is the IUPAC name of 5-N-propyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-propyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112938485) is 5-N-propyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-propyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-propyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine is CCCNc1cnnc(Nc2ccc(F)c(F)c2F)n1.
What is the InChIKey of 5-N-propyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is KVYQCOSEVVIRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5/c1-2-5-16-9-6-17-20-12(19-9)18-8-4-3-7(13)10(14)11(8)15/h3-4,6H,2,5H2,1H3,(H2,16,18,19,20).
What are the key properties of 5-N-propyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
5-N-propyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 283.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-propyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112938485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).