3-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;ethanesulfonic acid
Basic information
- CAS
70743-56-5- Standard SMILES
CC1(C)N=C(N)N=C(N)N1c1cccc(C#N)c1.CCS(=O)(=O)O- InChIKey
BEXADWZFDUORTG-UHFFFAOYSA-N- Molecular formula
- C14H20N6O3S
- Average molar mass
- 352.41 g/mol
- Monoisotopic mass
- 352.13175969
Names & identifiers
- Preferred name
- 3-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;ethanesulfonic acid
- IUPAC
- 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;ethanesulfonic acid
Names & synonyms
MLS00270662570743-56-5NSC115928NSC-115928CHEMBL1705730DTXSID30297421SMR001574026Benzonitrile,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)-, monoethanesulfonateEthanesulfonic acid,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)benzonitrile (1:1)Ethanesulfonic acid--3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)benzonitrile (1/1)
Database identifiers
- CAS
70743-56-5- PubChem CID
- 271920
- DTXSID
DTXSID30297421- ChEMBL
CHEMBL1705730
Properties
Computed structural properties
- Topological polar surface area
- 167 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 546
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Related reactions
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Compound notes
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