3-N-(furan-2-ylmethyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine

C15H12F3N5O — CID 112947460

IUPAC3-N-(furan-2-ylmethyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFC(F)(F)c1cccc(Nc2cnnc(NCc3ccco3)n2)c1
InChIInChI=1S/C15H12F3N5O/c16-15(17,18)10-3-1-4-11(7-10)21-13-9-20-23-14(22-13)19-8-12-5-2-6-24-12/h1-7,9H,8H2,(H2,19,21,22,23)
InChIKeyIWSDBXLWTSAYIB-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.84
Rot. Bonds5

About 3-N-(furan-2-ylmethyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine

3-N-(furan-2-ylmethyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112947460) has the molecular formula C15H12F3N5O and a molecular weight of 335.29 g/mol. Its IUPAC name is 3-N-(furan-2-ylmethyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(furan-2-ylmethyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112947460
Molecular FormulaC15H12F3N5O
Molecular Weight335.29 g/mol
Exact Mass335.10
IUPAC Name3-N-(furan-2-ylmethyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFC(F)(F)c1cccc(Nc2cnnc(NCc3ccco3)n2)c1
InChIInChI=1S/C15H12F3N5O/c16-15(17,18)10-3-1-4-11(7-10)21-13-9-20-23-14(22-13)19-8-12-5-2-6-24-12/h1-7,9H,8H2,(H2,19,21,22,23)
InChIKeyIWSDBXLWTSAYIB-UHFFFAOYSA-N
XLogP3.84
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-(3-fluorophenyl)-3-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947481
3-N-propyl-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112938631
3-N-[(4-methylphenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112948817
3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950695
3-N-(furan-2-ylmethyl)-5-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947412
5-N-(3,4-difluorophenyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968245
N-[4-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112947465
5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112958954
3-[[5-(furan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112947335
5-N-propyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112938432
3-N-(furan-2-ylmethyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947428
5-N-(4-ethoxyphenyl)-3-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947452

Frequently Asked Questions

What is the IUPAC name of 3-N-(furan-2-ylmethyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(furan-2-ylmethyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112947460) is 3-N-(furan-2-ylmethyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(furan-2-ylmethyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(furan-2-ylmethyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is FC(F)(F)c1cccc(Nc2cnnc(NCc3ccco3)n2)c1.
What is the InChIKey of 3-N-(furan-2-ylmethyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is IWSDBXLWTSAYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O/c16-15(17,18)10-3-1-4-11(7-10)21-13-9-20-23-14(22-13)19-8-12-5-2-6-24-12/h1-7,9H,8H2,(H2,19,21,22,23).
What are the key properties of 3-N-(furan-2-ylmethyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
3-N-(furan-2-ylmethyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 335.29 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(furan-2-ylmethyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112947460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).