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

C16H11ClN6 — CID 112965838

IUPAC2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cnnc(Nc2ccccc2Cl)n1
InChIInChI=1S/C16H11ClN6/c17-12-6-2-4-8-14(12)21-16-22-15(10-19-23-16)20-13-7-3-1-5-11(13)9-18/h1-8,10H,(H2,20,21,22,23)
InChIKeyKNIWUBOUWMAIGM-UHFFFAOYSA-N
MW322.76 g/mol
LogP3.88
Rot. Bonds4

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

2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 112965838) has the molecular formula C16H11ClN6 and a molecular weight of 322.76 g/mol. Its IUPAC name is 2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID112965838
Molecular FormulaC16H11ClN6
Molecular Weight322.76 g/mol
Exact Mass322.07
IUPAC Name2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cnnc(Nc2ccccc2Cl)n1
InChIInChI=1S/C16H11ClN6/c17-12-6-2-4-8-14(12)21-16-22-15(10-19-23-16)20-13-7-3-1-5-11(13)9-18/h1-8,10H,(H2,20,21,22,23)
InChIKeyKNIWUBOUWMAIGM-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-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112965987
2-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968192
5-N-(2-bromophenyl)-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965815
2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112969479
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-(propylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112938680
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
3-N-(2-chlorophenyl)-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112965783
2-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112943470

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile (CID 112965838) is 2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile is N#Cc1ccccc1Nc1cnnc(Nc2ccccc2Cl)n1.
What is the InChIKey of 2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is KNIWUBOUWMAIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6/c17-12-6-2-4-8-14(12)21-16-22-15(10-19-23-16)20-13-7-3-1-5-11(13)9-18/h1-8,10H,(H2,20,21,22,23).
What are the key properties of 2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
2-[[3-(2-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-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 112965838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).