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

C17H20N6 — CID 112959244

IUPAC4-[[5-(cycloheptylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nncc(NC3CCCCCC3)n2)cc1
InChIInChI=1S/C17H20N6/c18-11-13-7-9-15(10-8-13)21-17-22-16(12-19-23-17)20-14-5-3-1-2-4-6-14/h7-10,12,14H,1-6H2,(H2,20,21,22,23)
InChIKeyBIYROFXVHUFOIL-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.62
Rot. Bonds4

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

4-[[5-(cycloheptylamino)-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112959244) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 4-[[5-(cycloheptylamino)-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-(cycloheptylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112959244
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name4-[[5-(cycloheptylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nncc(NC3CCCCCC3)n2)cc1
InChIInChI=1S/C17H20N6/c18-11-13-7-9-15(10-8-13)21-17-22-16(12-19-23-17)20-14-5-3-1-2-4-6-14/h7-10,12,14H,1-6H2,(H2,20,21,22,23)
InChIKeyBIYROFXVHUFOIL-UHFFFAOYSA-N
XLogP3.62
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(cyclopentylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112941608
5-N-cyclohexyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112942291
5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112959185
5-N-cyclopentyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941558
3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112959360
5-N-cyclopentyl-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112941612
5-N-cyclopentyl-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112941515
5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112959235
4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112934407
3-N-(3-bromophenyl)-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine
CID 112959218
3-N-(3-chloro-4-methylphenyl)-5-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941538
4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112967663

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(cycloheptylamino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-(cycloheptylamino)-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112959244) is 4-[[5-(cycloheptylamino)-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-(cycloheptylamino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-(cycloheptylamino)-1,2,4-triazin-3-yl]amino]benzonitrile is N#Cc1ccc(Nc2nncc(NC3CCCCCC3)n2)cc1.
What is the InChIKey of 4-[[5-(cycloheptylamino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is BIYROFXVHUFOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6/c18-11-13-7-9-15(10-8-13)21-17-22-16(12-19-23-17)20-14-5-3-1-2-4-6-14/h7-10,12,14H,1-6H2,(H2,20,21,22,23).
What are the key properties of 4-[[5-(cycloheptylamino)-1,2,4-triazin-3-yl]amino]benzonitrile?
4-[[5-(cycloheptylamino)-1,2,4-triazin-3-yl]amino]benzonitrile has a molecular weight of 308.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(cycloheptylamino)-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112959244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).