2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol

C15H11N5O3S — CID 7052174

IUPAC2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
SMILESO=[N+]([O-])c1cccc(-c2nnc3n2N[C@H](c2ccccc2O)S3)c1
InChIInChI=1S/C15H11N5O3S/c21-12-7-2-1-6-11(12)14-18-19-13(16-17-15(19)24-14)9-4-3-5-10(8-9)20(22)23/h1-8,14,18,21H/t14-/m0/s1
InChIKeyWHFYITASEOGZSV-AWEZNQCLSA-N
MW341.35 g/mol
LogP2.91
Rot. Bonds3

About 2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol

2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol (PubChem CID 7052174) has the molecular formula C15H11N5O3S and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol.

Molecular Properties

Compound Name2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
PubChem CID7052174
Molecular FormulaC15H11N5O3S
Molecular Weight341.35 g/mol
Exact Mass341.06
IUPAC Name2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
SMILESO=[N+]([O-])c1cccc(-c2nnc3n2N[C@H](c2ccccc2O)S3)c1
InChIInChI=1S/C15H11N5O3S/c21-12-7-2-1-6-11(12)14-18-19-13(16-17-15(19)24-14)9-4-3-5-10(8-9)20(22)23/h1-8,14,18,21H/t14-/m0/s1
InChIKeyWHFYITASEOGZSV-AWEZNQCLSA-N
XLogP2.91
TPSA106.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-[(6R)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 7052195
2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 135768019
N,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 7052198
(6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052177
6-(2-methoxyphenyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747841
6-(2-chlorophenyl)-3-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45129323
N-hydroxy-3-[(6R)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzeneamine oxide
CID 163150436
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71584749
4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole
CID 135062809
2-[(2R)-5-(2-hydroxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-nitrophenol
CID 137089442
6-(3-nitrophenyl)-3-pyridin-3-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3479867
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
The IUPAC name of 2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol (CID 7052174) is 2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol.
What is the SMILES notation for 2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
The canonical SMILES for 2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol is O=[N+]([O-])c1cccc(-c2nnc3n2N[C@H](c2ccccc2O)S3)c1.
What is the InChIKey of 2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
The InChIKey is WHFYITASEOGZSV-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H11N5O3S/c21-12-7-2-1-6-11(12)14-18-19-13(16-17-15(19)24-14)9-4-3-5-10(8-9)20(22)23/h1-8,14,18,21H/t14-/m0/s1.
What are the key properties of 2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol has a molecular weight of 341.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol is sourced from PubChem (CID 7052174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).