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

C16H12N6 — CID 112961729

IUPAC2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cnnc(Nc2ccccc2)n1
InChIInChI=1S/C16H12N6/c17-10-12-6-4-5-9-14(12)20-15-11-18-22-16(21-15)19-13-7-2-1-3-8-13/h1-9,11H,(H2,19,20,21,22)
InChIKeyQZBNUGQQGZKBRZ-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.23
Rot. Bonds4

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

2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile (PubChem CID 112961729) has the molecular formula C16H12N6 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile
PubChem CID112961729
Molecular FormulaC16H12N6
Molecular Weight288.31 g/mol
Exact Mass288.11
IUPAC Name2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cnnc(Nc2ccccc2)n1
InChIInChI=1S/C16H12N6/c17-10-12-6-4-5-9-14(12)20-15-11-18-22-16(21-15)19-13-7-2-1-3-8-13/h1-9,11H,(H2,19,20,21,22)
InChIKeyQZBNUGQQGZKBRZ-UHFFFAOYSA-N
XLogP3.23
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112965987
2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968284
2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112963464
2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112965838
2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112964820
2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112963550
2-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968192
2-[[3-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112938680
2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112969479
2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112944023
2-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112943470
2-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112956457

Frequently Asked Questions

What is the IUPAC name of 2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile?
The IUPAC name of 2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile (CID 112961729) is 2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile.
What is the SMILES notation for 2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile?
The canonical SMILES for 2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile is N#Cc1ccccc1Nc1cnnc(Nc2ccccc2)n1.
What is the InChIKey of 2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile?
The InChIKey is QZBNUGQQGZKBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6/c17-10-12-6-4-5-9-14(12)20-15-11-18-22-16(21-15)19-13-7-2-1-3-8-13/h1-9,11H,(H2,19,20,21,22).
What are the key properties of 2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile?
2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile has a molecular weight of 288.31 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile is sourced from PubChem (CID 112961729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).