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

C18H16N6O — CID 112967663

IUPAC4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCCOc1ccc(Nc2nncc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C18H16N6O/c1-2-25-16-9-7-15(8-10-16)22-18-23-17(12-20-24-18)21-14-5-3-13(11-19)4-6-14/h3-10,12H,2H2,1H3,(H2,21,22,23,24)
InChIKeyXUTUEBBZJBNXSQ-UHFFFAOYSA-N
MW332.37 g/mol
LogP3.63
Rot. Bonds6

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

4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 112967663) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID112967663
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCCOc1ccc(Nc2nncc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C18H16N6O/c1-2-25-16-9-7-15(8-10-16)22-18-23-17(12-20-24-18)21-14-5-3-13(11-19)4-6-14/h3-10,12H,2H2,1H3,(H2,21,22,23,24)
InChIKeyXUTUEBBZJBNXSQ-UHFFFAOYSA-N
XLogP3.63
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965552
3-N-(4-ethoxyphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967619
methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967580
3-N-(4-ethoxyphenyl)-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967197
4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964893
5-N-(4-ethoxyphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967597
N-[4-[[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968571
4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112968264
4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112962044
4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112969331
5-N-(4-ethoxyphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948809
5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958780

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile (CID 112967663) is 4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile is CCOc1ccc(Nc2nncc(Nc3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is XUTUEBBZJBNXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c1-2-25-16-9-7-15(8-10-16)22-18-23-17(12-20-24-18)21-14-5-3-13(11-19)4-6-14/h3-10,12H,2H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile has a molecular weight of 332.37 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 112967663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).