3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile

C19H18N6 — CID 112964604

IUPAC3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCCc1cccc(C)c1Nc1nncc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C19H18N6/c1-3-15-8-4-6-13(2)18(15)24-19-23-17(12-21-25-19)22-16-9-5-7-14(10-16)11-20/h4-10,12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyIJZQPVDOPLRXSX-UHFFFAOYSA-N
MW330.40 g/mol
LogP4.10
Rot. Bonds5

About 3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile

3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 112964604) has the molecular formula C19H18N6 and a molecular weight of 330.40 g/mol. Its IUPAC name is 3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID112964604
Molecular FormulaC19H18N6
Molecular Weight330.40 g/mol
Exact Mass330.16
IUPAC Name3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCCc1cccc(C)c1Nc1nncc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C19H18N6/c1-3-15-8-4-6-13(2)18(15)24-19-23-17(12-21-25-19)22-16-9-5-7-14(10-16)11-20/h4-10,12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyIJZQPVDOPLRXSX-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile with MolForge

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Related Compounds

3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112964591
3-N-(2-ethyl-6-methylphenyl)-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112964565
3-N-(2-ethyl-6-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964152
3-N-(2,6-diethylphenyl)-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961964
3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865499
3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969699
3-N-(3,5-dimethylphenyl)-5-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963563
3-N-(2-ethyl-6-methylphenyl)-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961752
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964595
3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112939078
3-N-(2,6-diethylphenyl)-5-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962170
N-(3-cyanophenyl)-2-(2-ethyl-6-methylanilino)pyrimidine-5-carboxamide
CID 109267799

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile (CID 112964604) is 3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile is CCc1cccc(C)c1Nc1nncc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is IJZQPVDOPLRXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6/c1-3-15-8-4-6-13(2)18(15)24-19-23-17(12-21-25-19)22-16-9-5-7-14(10-16)11-20/h4-10,12H,3H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile has a molecular weight of 330.40 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 112964604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).