3-[[5-(furan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile

C15H12N6O — CID 112947335

IUPAC3-[[5-(furan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nncc(NCc3ccco3)n2)c1
InChIInChI=1S/C15H12N6O/c16-8-11-3-1-4-12(7-11)19-15-20-14(10-18-21-15)17-9-13-5-2-6-22-13/h1-7,10H,9H2,(H2,17,19,20,21)
InChIKeyOPIHJHVNBDWVJV-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.69
Rot. Bonds5

About 3-[[5-(furan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile

3-[[5-(furan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112947335) has the molecular formula C15H12N6O and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-[[5-(furan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-(furan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112947335
Molecular FormulaC15H12N6O
Molecular Weight292.30 g/mol
Exact Mass292.11
IUPAC Name3-[[5-(furan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nncc(NCc3ccco3)n2)c1
InChIInChI=1S/C15H12N6O/c16-8-11-3-1-4-12(7-11)19-15-20-14(10-18-21-15)17-9-13-5-2-6-22-13/h1-7,10H,9H2,(H2,17,19,20,21)
InChIKeyOPIHJHVNBDWVJV-UHFFFAOYSA-N
XLogP2.69
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112950591
3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881212
5-N-(3-fluorophenyl)-3-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947481
3-N-(furan-2-ylmethyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112947460
5-N-(furan-2-ylmethyl)-3-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947236
3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112950728
3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969699
5-N-(furan-2-ylmethyl)-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112947274
3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112953084
3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112966654
3-N-(furan-2-ylmethyl)-5-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947412
5-N-[(4-chlorophenyl)methyl]-3-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947351

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(furan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-(furan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112947335) is 3-[[5-(furan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-(furan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-(furan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile is N#Cc1cccc(Nc2nncc(NCc3ccco3)n2)c1.
What is the InChIKey of 3-[[5-(furan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is OPIHJHVNBDWVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O/c16-8-11-3-1-4-12(7-11)19-15-20-14(10-18-21-15)17-9-13-5-2-6-22-13/h1-7,10H,9H2,(H2,17,19,20,21).
What are the key properties of 3-[[5-(furan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile?
3-[[5-(furan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile has a molecular weight of 292.30 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(furan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112947335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).