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

C18H15ClN6O2 — CID 112969628

IUPAC3-[[3-(4-chloro-2,5-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCOc1cc(Nc2nncc(Nc3cccc(C#N)c3)n2)c(OC)cc1Cl
InChIInChI=1S/C18H15ClN6O2/c1-26-15-8-14(16(27-2)7-13(15)19)23-18-24-17(10-21-25-18)22-12-5-3-4-11(6-12)9-20/h3-8,10H,1-2H3,(H2,22,23,24,25)
InChIKeyXMAMAZXVEFZUHJ-UHFFFAOYSA-N
MW382.81 g/mol
LogP3.90
Rot. Bonds6

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

3-[[3-(4-chloro-2,5-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 112969628) has the molecular formula C18H15ClN6O2 and a molecular weight of 382.81 g/mol. Its IUPAC name is 3-[[3-(4-chloro-2,5-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[3-(4-chloro-2,5-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID112969628
Molecular FormulaC18H15ClN6O2
Molecular Weight382.81 g/mol
Exact Mass382.09
IUPAC Name3-[[3-(4-chloro-2,5-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCOc1cc(Nc2nncc(Nc3cccc(C#N)c3)n2)c(OC)cc1Cl
InChIInChI=1S/C18H15ClN6O2/c1-26-15-8-14(16(27-2)7-13(15)19)23-18-24-17(10-21-25-18)22-12-5-3-4-11(6-12)9-20/h3-8,10H,1-2H3,(H2,22,23,24,25)
InChIKeyXMAMAZXVEFZUHJ-UHFFFAOYSA-N
XLogP3.90
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964223
3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112966654
3-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112967806
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938875
3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112939078
methyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968683
3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969699
5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961665
3-N-(3-chloro-4-methoxyphenyl)-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961559
3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878212
3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,6-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966875
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938477

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chloro-2,5-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 3-[[3-(4-chloro-2,5-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile (CID 112969628) is 3-[[3-(4-chloro-2,5-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[3-(4-chloro-2,5-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 3-[[3-(4-chloro-2,5-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile is COc1cc(Nc2nncc(Nc3cccc(C#N)c3)n2)c(OC)cc1Cl.
What is the InChIKey of 3-[[3-(4-chloro-2,5-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is XMAMAZXVEFZUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O2/c1-26-15-8-14(16(27-2)7-13(15)19)23-18-24-17(10-21-25-18)22-12-5-3-4-11(6-12)9-20/h3-8,10H,1-2H3,(H2,22,23,24,25).
What are the key properties of 3-[[3-(4-chloro-2,5-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile?
3-[[3-(4-chloro-2,5-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile has a molecular weight of 382.81 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chloro-2,5-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 112969628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).