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

C17H20N6 — CID 112959360

IUPAC3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cnnc(NC3CCCCCC3)n2)c1
InChIInChI=1S/C17H20N6/c18-11-13-6-5-9-15(10-13)20-16-12-19-23-17(22-16)21-14-7-3-1-2-4-8-14/h5-6,9-10,12,14H,1-4,7-8H2,(H2,20,21,22,23)
InChIKeyGRKLQXKIZPNVOS-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.62
Rot. Bonds4

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

3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 112959360) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID112959360
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cnnc(NC3CCCCCC3)n2)c1
InChIInChI=1S/C17H20N6/c18-11-13-6-5-9-15(10-13)20-16-12-19-23-17(22-16)21-14-7-3-1-2-4-8-14/h5-6,9-10,12,14H,1-4,7-8H2,(H2,20,21,22,23)
InChIKeyGRKLQXKIZPNVOS-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

3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112939078
3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112868777
4-[[5-(cycloheptylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112959244
3-(cyclododecylamino)benzonitrile
CID 63422717
3-N-cycloheptyl-5-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112959352
3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969699
4-[[5-(cyclopentylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112941608
3-N-cyclopentyl-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112941706
3-N-cycloheptyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959272
3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112942532
5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine
CID 112959293
3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112968965

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile (CID 112959360) is 3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile is N#Cc1cccc(Nc2cnnc(NC3CCCCCC3)n2)c1.
What is the InChIKey of 3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is GRKLQXKIZPNVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6/c18-11-13-6-5-9-15(10-13)20-16-12-19-23-17(22-16)21-14-7-3-1-2-4-8-14/h5-6,9-10,12,14H,1-4,7-8H2,(H2,20,21,22,23).
What are the key properties of 3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile?
3-[[3-(cycloheptylamino)-1,2,4-triazin-5-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 3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 112959360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).