Benzoic acid, 4-(6-(1-pyrrolidinyl)-1,2,4-triazolo(3,4-a)phthalazin-3-yl)-
Basic information
- CAS
87540-32-7- Standard SMILES
O=C(O)c1ccc(-c2nnc3c4cccc(N5CCCC5)c4cnn23)cc1- InChIKey
LRDBDZUNGQUKAA-UHFFFAOYSA-N- Molecular formula
- C20H17N5O2
- Average molar mass
- 359.4 g/mol
- Monoisotopic mass
- 359.1382248
Names & identifiers
- Preferred name
- Benzoic acid, 4-(6-(1-pyrrolidinyl)-1,2,4-triazolo(3,4-a)phthalazin-3-yl)-
- IUPAC
- 4-(7-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzoic acid
Names & synonyms
BRN 6443515BENZOIC ACID, 4-(6-(1-PYRROLIDINYL)-1,2,4-TRIAZOLO(3,4-a)PHTHALAZIN-3-YL)-87540-32-7DTXSID902364124-(6-(1-Pyrrolidinyl)-1,2,4-triazolo(3,4-a)phthalazin-3-yl)benzoic acidRefChem:327450DTXCID901589034-[7-(Pyrrolidin-1-yl)[1,2,4]triazolo[3,4-a]phthalazin-3-yl]benzoic acid
Database identifiers
- CAS
87540-32-7- PubChem CID
- 55726
- DTXSID
DTXSID90236412
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 83.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 546
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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