(6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H11N5O2S — CID 7052177

IUPAC(6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc3n2N[C@@H](c2ccccc2)S3)cc1
InChIInChI=1S/C15H11N5O2S/c21-20(22)12-8-6-10(7-9-12)13-16-17-15-19(13)18-14(23-15)11-4-2-1-3-5-11/h1-9,14,18H/t14-/m1/s1
InChIKeyMXEGKNOWKNXKRT-CQSZACIVSA-N
MW325.35 g/mol
LogP3.20
Rot. Bonds3

About (6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

(6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 7052177) has the molecular formula C15H11N5O2S and a molecular weight of 325.35 g/mol. Its IUPAC name is (6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name(6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID7052177
Molecular FormulaC15H11N5O2S
Molecular Weight325.35 g/mol
Exact Mass325.06
IUPAC Name(6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc3n2N[C@@H](c2ccccc2)S3)cc1
InChIInChI=1S/C15H11N5O2S/c21-20(22)12-8-6-10(7-9-12)13-16-17-15-19(13)18-14(23-15)11-4-2-1-3-5-11/h1-9,14,18H/t14-/m1/s1
InChIKeyMXEGKNOWKNXKRT-CQSZACIVSA-N
XLogP3.20
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methoxyphenyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747841
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
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
2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 7052174
6-(2-chlorophenyl)-3-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45129323
3-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71538592
2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 135768019
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
(6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052127
(6R)-3-(2-methoxyphenyl)-6-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052140
(5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 41145435
N-[4-[(6R)-3-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-oxidohydroxylamine
CID 163177313

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of (6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 7052177) is (6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for (6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for (6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is O=[N+]([O-])c1ccc(-c2nnc3n2N[C@@H](c2ccccc2)S3)cc1.
What is the InChIKey of (6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MXEGKNOWKNXKRT-CQSZACIVSA-N. The full InChI is InChI=1S/C15H11N5O2S/c21-20(22)12-8-6-10(7-9-12)13-16-17-15-19(13)18-14(23-15)11-4-2-1-3-5-11/h1-9,14,18H/t14-/m1/s1.
What are the key properties of (6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
(6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 325.35 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 7052177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).