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

C19H18N6 — CID 112964820

IUPAC2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCC(C)c1ccc(Nc2cnnc(Nc3ccccc3C#N)n2)cc1
InChIInChI=1S/C19H18N6/c1-13(2)14-7-9-16(10-8-14)22-18-12-21-25-19(24-18)23-17-6-4-3-5-15(17)11-20/h3-10,12-13H,1-2H3,(H2,22,23,24,25)
InChIKeyWDOHPFYNTHHNQV-UHFFFAOYSA-N
MW330.40 g/mol
LogP4.35
Rot. Bonds5

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

2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112964820) has the molecular formula C19H18N6 and a molecular weight of 330.40 g/mol. Its IUPAC name is 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112964820
Molecular FormulaC19H18N6
Molecular Weight330.40 g/mol
Exact Mass330.16
IUPAC Name2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCC(C)c1ccc(Nc2cnnc(Nc3ccccc3C#N)n2)cc1
InChIInChI=1S/C19H18N6/c1-13(2)14-7-9-16(10-8-14)22-18-12-21-25-19(24-18)23-17-6-4-3-5-15(17)11-20/h3-10,12-13H,1-2H3,(H2,22,23,24,25)
InChIKeyWDOHPFYNTHHNQV-UHFFFAOYSA-N
XLogP4.35
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964893
2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile
CID 112961729
2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112963550
2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112965838
4-[[3-(2-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964750
3-N-(2,3-dichlorophenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964816
2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968284
5-N-(2-propan-2-yloxyphenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964848
2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112963464
2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112969479
2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112965987
5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964887

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112964820) is 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile is CC(C)c1ccc(Nc2cnnc(Nc3ccccc3C#N)n2)cc1.
What is the InChIKey of 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is WDOHPFYNTHHNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6/c1-13(2)14-7-9-16(10-8-14)22-18-12-21-25-19(24-18)23-17-6-4-3-5-15(17)11-20/h3-10,12-13H,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile has a molecular weight of 330.40 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112964820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).