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

C16H13N5O4S — CID 7052195

IUPAC2-methoxy-4-[(6R)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
SMILESCOc1cc([C@@H]2Nn3c(nnc3-c3cccc([N+](=O)[O-])c3)S2)ccc1O
InChIInChI=1S/C16H13N5O4S/c1-25-13-8-10(5-6-12(13)22)15-19-20-14(17-18-16(20)26-15)9-3-2-4-11(7-9)21(23)24/h2-8,15,19,22H,1H3/t15-/m1/s1
InChIKeyYEQSAJDQLBEPSP-OAHLLOKOSA-N
MW371.38 g/mol
LogP2.92
Rot. Bonds4

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

2-methoxy-4-[(6R)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol (PubChem CID 7052195) has the molecular formula C16H13N5O4S and a molecular weight of 371.38 g/mol. Its IUPAC name is 2-methoxy-4-[(6R)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[(6R)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
PubChem CID7052195
Molecular FormulaC16H13N5O4S
Molecular Weight371.38 g/mol
Exact Mass371.07
IUPAC Name2-methoxy-4-[(6R)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
SMILESCOc1cc([C@@H]2Nn3c(nnc3-c3cccc([N+](=O)[O-])c3)S2)ccc1O
InChIInChI=1S/C16H13N5O4S/c1-25-13-8-10(5-6-12(13)22)15-19-20-14(17-18-16(20)26-15)9-3-2-4-11(7-9)21(23)24/h2-8,15,19,22H,1H3/t15-/m1/s1
InChIKeyYEQSAJDQLBEPSP-OAHLLOKOSA-N
XLogP2.92
TPSA115.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 7052174
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
6-(2-methoxyphenyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747841
(6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052177
(6R)-3-(2-methoxyphenyl)-6-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052140
N-hydroxy-4-[(6S)-3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzeneamine oxide
CID 163149028
N-hydroxy-4-[3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzeneamine oxide
CID 163149024
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
(6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052127
ethane;2-methoxy-4-nitrophenol
CID 91188946
3-methoxy-4-(3-nitrophenyl)phenol
CID 24767500
4-[6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol
CID 3132859

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(6R)-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-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) is 2-methoxy-4-[(6R)-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-methoxy-4-[(6R)-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-methoxy-4-[(6R)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol is COc1cc([C@@H]2Nn3c(nnc3-c3cccc([N+](=O)[O-])c3)S2)ccc1O.
What is the InChIKey of 2-methoxy-4-[(6R)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
The InChIKey is YEQSAJDQLBEPSP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H13N5O4S/c1-25-13-8-10(5-6-12(13)22)15-19-20-14(17-18-16(20)26-15)9-3-2-4-11(7-9)21(23)24/h2-8,15,19,22H,1H3/t15-/m1/s1.
What are the key properties of 2-methoxy-4-[(6R)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
2-methoxy-4-[(6R)-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 371.38 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(6R)-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 7052195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).