2-(8,9,10,11-Tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)phenol
Basic information
- CAS
5721-93-7- Standard SMILES
Oc1ccccc1-c1nc2c3c4c(sc3ncn2n1)CCCC4- InChIKey
BFLXEVWHUHAZGS-UHFFFAOYSA-N- Molecular formula
- C17H14N4OS
- Average molar mass
- 322.4 g/mol
- Monoisotopic mass
- 322.08883226
Names & identifiers
- Preferred name
- 2-(8,9,10,11-Tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)phenol
- IUPAC
- 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol
Names & synonyms
2-(8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)phenol5721-93-7STOCK1S-29899DTXSID90416616CCG-16908STK067041AKOS000658607AB00094644-01AE-848/11734017SR-01000438277SR-01000438277-1Z56772313
Show more names
(6Z)-6-(8,9,10,11-Tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2(3H)-ylidene)cyclohexa-2,4-dien-1-one2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol2-(8,9,10,11-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)phenol
Database identifiers
- CAS
5721-93-7- PubChem CID
- 786555
- DTXSID
DTXSID90416616
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 452
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Compound notes
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