4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile

C22H24N6 — CID 112969331

IUPAC4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCC(C)c1cccc(C(C)C)c1Nc1cnnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H24N6/c1-14(2)18-6-5-7-19(15(3)4)21(18)26-20-13-24-28-22(27-20)25-17-10-8-16(12-23)9-11-17/h5-11,13-15H,1-4H3,(H2,25,26,27,28)
InChIKeyIBRLKSBLQXWIBK-UHFFFAOYSA-N
MW372.48 g/mol
LogP5.48
Rot. Bonds6

About 4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile

4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112969331) has the molecular formula C22H24N6 and a molecular weight of 372.48 g/mol. Its IUPAC name is 4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112969331
Molecular FormulaC22H24N6
Molecular Weight372.48 g/mol
Exact Mass372.21
IUPAC Name4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCC(C)c1cccc(C(C)C)c1Nc1cnnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H24N6/c1-14(2)18-6-5-7-19(15(3)4)21(18)26-20-13-24-28-22(27-20)25-17-10-8-16(12-23)9-11-17/h5-11,13-15H,1-4H3,(H2,25,26,27,28)
InChIKeyIBRLKSBLQXWIBK-UHFFFAOYSA-N
XLogP5.48
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.48
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-(2-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964750
4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964893
4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112962044
4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112967663
1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112968409
N-[4-[[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968571
4-[[5-(2,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112963206
4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112968264
4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112966314
5-N-(4-methoxyphenyl)-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965132
3-N-(3-bromophenyl)-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965107
3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964617

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112969331) is 4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile is CC(C)c1cccc(C(C)C)c1Nc1cnnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is IBRLKSBLQXWIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6/c1-14(2)18-6-5-7-19(15(3)4)21(18)26-20-13-24-28-22(27-20)25-17-10-8-16(12-23)9-11-17/h5-11,13-15H,1-4H3,(H2,25,26,27,28).
What are the key properties of 4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile?
4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile has a molecular weight of 372.48 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112969331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).