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

C19H18N6 — CID 112964893

IUPAC4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCC(C)c1ccc(Nc2nncc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C19H18N6/c1-13(2)15-5-9-17(10-6-15)23-19-24-18(12-21-25-19)22-16-7-3-14(11-20)4-8-16/h3-10,12-13H,1-2H3,(H2,22,23,24,25)
InChIKeySKIXSCKJEQRJFY-UHFFFAOYSA-N
MW330.40 g/mol
LogP4.35
Rot. Bonds5

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

4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 112964893) has the molecular formula C19H18N6 and a molecular weight of 330.40 g/mol. Its IUPAC name is 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID112964893
Molecular FormulaC19H18N6
Molecular Weight330.40 g/mol
Exact Mass330.16
IUPAC Name4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCC(C)c1ccc(Nc2nncc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C19H18N6/c1-13(2)15-5-9-17(10-6-15)23-19-24-18(12-21-25-19)22-16-7-3-14(11-20)4-8-16/h3-10,12-13H,1-2H3,(H2,22,23,24,25)
InChIKeySKIXSCKJEQRJFY-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 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112969331
2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112964820
4-[[3-(2-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964750
N-[4-[[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968571
4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112967663
4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112968264
5-N-(3,4-dimethylphenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963308
4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112962044
4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112966314
4-[[5-(2,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112963206
5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964887
3-N-(2,3-dichlorophenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964816

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile (CID 112964893) is 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile is CC(C)c1ccc(Nc2nncc(Nc3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is SKIXSCKJEQRJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6/c1-13(2)15-5-9-17(10-6-15)23-19-24-18(12-21-25-19)22-16-7-3-14(11-20)4-8-16/h3-10,12-13H,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-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 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 112964893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).