3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile

C13H12ClN5O — CID 62983235

IUPAC3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile
SMILESCCOc1nc(Cl)nc(N(C)c2cccc(C#N)c2)n1
InChIInChI=1S/C13H12ClN5O/c1-3-20-13-17-11(14)16-12(18-13)19(2)10-6-4-5-9(7-10)8-15/h4-7H,3H2,1-2H3
InChIKeyTYKAHBCUGGZAIY-UHFFFAOYSA-N
MW289.73 g/mol
LogP2.56
Rot. Bonds4

About 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile

3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile (PubChem CID 62983235) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile
PubChem CID62983235
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Name3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile
SMILESCCOc1nc(Cl)nc(N(C)c2cccc(C#N)c2)n1
InChIInChI=1S/C13H12ClN5O/c1-3-20-13-17-11(14)16-12(18-13)19(2)10-6-4-5-9(7-10)8-15/h4-7H,3H2,1-2H3
InChIKeyTYKAHBCUGGZAIY-UHFFFAOYSA-N
XLogP2.56
TPSA74.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile
CID 62983233
4-chloro-6-ethoxy-N-ethyl-N-(3-methylphenyl)-1,3,5-triazin-2-amine
CID 62857400
3-[(5-amino-6-ethoxy-2-pyridinyl)-methylamino]benzonitrile
CID 62981428
4-chloro-6-methoxy-N-(3-methoxyphenyl)-N-methyl-1,3,5-triazin-2-amine
CID 62858681
3-chloro-4-(3-cyano-N-methylanilino)benzonitrile
CID 63094271
2-chloro-6-(3-cyano-N-methylanilino)pyridine-4-carbonitrile
CID 83076502
4-chloro-N-(3-fluorophenyl)-6-methoxy-N-methyl-1,3,5-triazin-2-amine
CID 62859359
3-[2-ethoxypropan-2-yl(methyl)amino]benzonitrile
CID 155052455
3-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]-methylamino]benzonitrile
CID 102758060
4,6-dichloro-N-methyl-N-(3-methylphenyl)-1,3,5-triazin-2-amine
CID 55124750
3-(4-ethyl-N-methylanilino)benzonitrile
CID 102816090
3-[methyl-(1-methylimidazol-2-yl)amino]benzonitrile
CID 62981408

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile?
The IUPAC name of 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile (CID 62983235) is 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile.
What is the SMILES notation for 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile?
The canonical SMILES for 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile is CCOc1nc(Cl)nc(N(C)c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile?
The InChIKey is TYKAHBCUGGZAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O/c1-3-20-13-17-11(14)16-12(18-13)19(2)10-6-4-5-9(7-10)8-15/h4-7H,3H2,1-2H3.
What are the key properties of 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile?
3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile has a molecular weight of 289.73 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile is sourced from PubChem (CID 62983235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).