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

C18H16N6 — CID 112953084

IUPAC3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cnnc(NCCc3ccccc3)n2)c1
InChIInChI=1S/C18H16N6/c19-12-15-7-4-8-16(11-15)22-17-13-21-24-18(23-17)20-10-9-14-5-2-1-3-6-14/h1-8,11,13H,9-10H2,(H2,20,22,23,24)
InChIKeyUDNKZGAEFBMLKP-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.14
Rot. Bonds6

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

3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 112953084) has the molecular formula C18H16N6 and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID112953084
Molecular FormulaC18H16N6
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC Name3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cnnc(NCCc3ccccc3)n2)c1
InChIInChI=1S/C18H16N6/c19-12-15-7-4-8-16(11-15)22-17-13-21-24-18(23-17)20-10-9-14-5-2-1-3-6-14/h1-8,11,13H,9-10H2,(H2,20,22,23,24)
InChIKeyUDNKZGAEFBMLKP-UHFFFAOYSA-N
XLogP3.14
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-(3-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952987
5-N-(3-bromophenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112953059
3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112950728
3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112920155
3-N,5-N-bis(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952784
3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112939078
3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969699
3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112950591
3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112921451
3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112959360
3-N-[2-(3-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952828
3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112947826

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile (CID 112953084) is 3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile is N#Cc1cccc(Nc2cnnc(NCCc3ccccc3)n2)c1.
What is the InChIKey of 3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is UDNKZGAEFBMLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6/c19-12-15-7-4-8-16(11-15)22-17-13-21-24-18(23-17)20-10-9-14-5-2-1-3-6-14/h1-8,11,13H,9-10H2,(H2,20,22,23,24).
What are the key properties of 3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile has a molecular weight of 316.37 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 112953084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).