5-(3-Methyl-2-nitrophenyl)-4-(2-methylprop-2-EN-1-YL)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
328556-89-4- Standard SMILES
C=C(C)Cn1c(-c2cccc(C)c2[N+](=O)[O-])n[nH]c1=S- InChIKey
PUBFRHXTIKNIPW-UHFFFAOYSA-N- Molecular formula
- C13H14N4O2S
- Average molar mass
- 290.34 g/mol
- Monoisotopic mass
- 290.08374688
Names & identifiers
- Preferred name
- 5-(3-Methyl-2-nitrophenyl)-4-(2-methylprop-2-EN-1-YL)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(3-methyl-2-nitrophenyl)-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione
Names & synonyms
328556-89-45-(3-METHYL-2-NITROPHENYL)-4-(2-METHYLPROP-2-EN-1-YL)-4H-1,2,4-TRIAZOLE-3-THIOL5-(3-Methyl-2-nitrophenyl)-4-(2-methylallyl)-4H-1,2,4-triazole-3-thiol3-(3-methyl-2-nitrophenyl)-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thioneST504265275-(3-methyl-2-nitrophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazole-3-thiolSCHEMBL4214066SCHEMBL38651259DTXSID10354142DNA55689MFCD01408833SBB079485
Show more names
AKOS001613710EN300-111059AB00095481-01AJ-292/12441005SR-01000418117SR-01000418117-13-{2-nitro-3-methylphenyl}-4-(2-methyl-2-propenyl)-5-sulfanyl-4H-1,2,4-triazole5-(3-Methyl-2-nitrophenyl)-4-(2-methylprop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
328556-89-4- PubChem CID
- 764375
- DTXSID
DTXSID10354142
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 471
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Compound notes
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