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

C17H13ClN6 — CID 112966314

IUPAC4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCc1ccc(Cl)cc1Nc1cnnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C17H13ClN6/c1-11-2-5-13(18)8-15(11)22-16-10-20-24-17(23-16)21-14-6-3-12(9-19)4-7-14/h2-8,10H,1H3,(H2,21,22,23,24)
InChIKeyMVMRCNKZSMSLPI-UHFFFAOYSA-N
MW336.79 g/mol
LogP4.19
Rot. Bonds4

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

4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112966314) has the molecular formula C17H13ClN6 and a molecular weight of 336.79 g/mol. Its IUPAC name is 4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112966314
Molecular FormulaC17H13ClN6
Molecular Weight336.79 g/mol
Exact Mass336.09
IUPAC Name4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCc1ccc(Cl)cc1Nc1cnnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C17H13ClN6/c1-11-2-5-13(18)8-15(11)22-16-10-20-24-17(23-16)21-14-6-3-12(9-19)4-7-14/h2-8,10H,1H3,(H2,21,22,23,24)
InChIKeyMVMRCNKZSMSLPI-UHFFFAOYSA-N
XLogP4.19
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(2,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112963206
3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965997
5-N-(5-chloro-2-methylphenyl)-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966270
5-N-(5-chloro-2-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963575
3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963144
3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966363
4-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930011
5-N-(5-chloro-2-methylphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963744
5-N-(5-chloro-2-methylphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112966298
5-N-(5-chloro-2-methylphenyl)-3-N-(2,6-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966307
4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964893
3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959054

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112966314) is 4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile is Cc1ccc(Cl)cc1Nc1cnnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is MVMRCNKZSMSLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6/c1-11-2-5-13(18)8-15(11)22-16-10-20-24-17(23-16)21-14-6-3-12(9-19)4-7-14/h2-8,10H,1H3,(H2,21,22,23,24).
What are the key properties of 4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile has a molecular weight of 336.79 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112966314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).