2-[5-(4-nitrophenyl)-1H-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Chemical Structure Depiction of
2-[5-(4-nitrophenyl)-1H-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
2-[5-(4-nitrophenyl)-1H-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Compound characteristics
| Compound ID: | 4073-0153 |
| Compound Name: | 2-[5-(4-nitrophenyl)-1H-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
| Molecular Weight: | 351.38 |
| Molecular Formula: | C17 H13 N5 O2 S |
| Smiles: | C1CCc2c(C1)c(C#N)c(n1c(c3ccc(cc3)[N+]([O-])=O)ncn1)s2 |
| Stereo: | ACHIRAL |
| logP: | 4.2563 |
| logD: | 4.2563 |
| logSw: | -4.575 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 76.257 |
| InChI Key: | PBDMWXFVXLBSDC-UHFFFAOYSA-N |