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

C16H11ClN6 — CID 112965987

IUPAC2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cnnc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C16H11ClN6/c17-12-5-3-6-13(8-12)20-16-22-15(10-19-23-16)21-14-7-2-1-4-11(14)9-18/h1-8,10H,(H2,20,21,22,23)
InChIKeyMGTHGOHJVKUBFU-UHFFFAOYSA-N
MW322.76 g/mol
LogP3.88
Rot. Bonds4

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

2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 112965987) has the molecular formula C16H11ClN6 and a molecular weight of 322.76 g/mol. Its IUPAC name is 2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID112965987
Molecular FormulaC16H11ClN6
Molecular Weight322.76 g/mol
Exact Mass322.07
IUPAC Name2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cnnc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C16H11ClN6/c17-12-5-3-6-13(8-12)20-16-22-15(10-19-23-16)21-14-7-2-1-4-11(14)9-18/h1-8,10H,(H2,20,21,22,23)
InChIKeyMGTHGOHJVKUBFU-UHFFFAOYSA-N
XLogP3.88
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile
CID 112961729
2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112965838
2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112929783
2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112963464
3-N-(3-chlorophenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965982
2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112969479
5-N-(3-chlorophenyl)-3-N-(2-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965455
2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968284
2-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112963550
2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112964820
5-N-(3-chlorophenyl)-3-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965905
3-N-(3-chlorophenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965993

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile (CID 112965987) is 2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile is N#Cc1ccccc1Nc1cnnc(Nc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is MGTHGOHJVKUBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6/c17-12-5-3-6-13(8-12)20-16-22-15(10-19-23-16)21-14-7-2-1-4-11(14)9-18/h1-8,10H,(H2,20,21,22,23).
What are the key properties of 2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile has a molecular weight of 322.76 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 112965987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).