2,5-bis(3-Amino-2,4,6-trinitrophenyl)-1,3,4-thiadiazole
Basic information
- CAS
65992-13-4- Standard SMILES
Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(-c2nnc(-c3c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c3[N+](=O)[O-])s2)c1[N+](=O)[O-]- InChIKey
ZQBFPTNBHLNCEN-UHFFFAOYSA-N- Molecular formula
- C14H6N10O12S
- Average molar mass
- 538.3 g/mol
- Monoisotopic mass
- 537.98873684
Names & identifiers
- Preferred name
- 2,5-bis(3-Amino-2,4,6-trinitrophenyl)-1,3,4-thiadiazole
- IUPAC
- 3-[5-(3-amino-2,4,6-trinitrophenyl)-1,3,4-thiadiazol-2-yl]-2,4,6-trinitroaniline
Names & synonyms
NSC67653665992-13-42,4,6-trinitrophenyl)-1,3,4-thiadiazoleCHEMBL1971618DTXSID903276722,5-bis(3-Amino-2,4,6-trinitrophenyl)-1,3,4-thiadiazoleNSC-676536NCI60_0270953,3'-(1,3,4-Thiadiazole-2,5-diyl)bis(2,4,6-trinitroaniline)2,5-Bis(3-amino-2,4,6-tris(hydroxy(oxido)amino)phenyl)-1,3,4-thiadiazole3-[5-(3-amino-2,4,6-trinitro-phenyl)-1,3,4-thiadiazol-2-yl]-2,4,6-trinitro-aniline
Database identifiers
- CAS
65992-13-4- PubChem CID
- 385374
- DTXSID
DTXSID90327672- ChEMBL
CHEMBL1971618
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 381 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 2
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 895
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Compound notes
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