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

C17H14N6 — CID 112962044

IUPAC4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCc1cccc(Nc2cnnc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C17H14N6/c1-12-3-2-4-15(9-12)20-16-11-19-23-17(22-16)21-14-7-5-13(10-18)6-8-14/h2-9,11H,1H3,(H2,20,21,22,23)
InChIKeyULWCRXGLUWSPTQ-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.54
Rot. Bonds4

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

4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112962044) has the molecular formula C17H14N6 and a molecular weight of 302.34 g/mol. Its IUPAC name is 4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112962044
Molecular FormulaC17H14N6
Molecular Weight302.34 g/mol
Exact Mass302.13
IUPAC Name4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCc1cccc(Nc2cnnc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C17H14N6/c1-12-3-2-4-15(9-12)20-16-11-19-23-17(22-16)21-14-7-5-13(10-18)6-8-14/h2-9,11H,1H3,(H2,20,21,22,23)
InChIKeyULWCRXGLUWSPTQ-UHFFFAOYSA-N
XLogP3.54
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-(4-tert-butylphenyl)-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962070
4-[[5-(2,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112963206
5-N-(3-methylphenyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961990
4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964893
N-[4-[[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968571
4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112969331
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
ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112962128
5-N-(3-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938979
4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112966314
3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112966654

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112962044) is 4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile is Cc1cccc(Nc2cnnc(Nc3ccc(C#N)cc3)n2)c1.
What is the InChIKey of 4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is ULWCRXGLUWSPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6/c1-12-3-2-4-15(9-12)20-16-11-19-23-17(22-16)21-14-7-5-13(10-18)6-8-14/h2-9,11H,1H3,(H2,20,21,22,23).
What are the key properties of 4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile has a molecular weight of 302.34 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112962044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).