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

C17H16N5O3S- — CID 163177313

IUPACN-[4-[(6R)-3-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-oxidohydroxylamine
SMILESCCOc1ccc(-c2nnc3n2N[C@@H](c2ccc(N([O-])O)cc2)S3)cc1
InChIInChI=1S/C17H16N5O3S/c1-2-25-14-9-5-11(6-10-14)15-18-19-17-21(15)20-16(26-17)12-3-7-13(8-4-12)22(23)24/h3-10,16,20,23H,2H2,1H3/q-1/t16-/m1/s1
InChIKeyQVYQMIFJECABPW-MRXNPFEDSA-N
MW370.41 g/mol
LogP3.39
Rot. Bonds5

About 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

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 (PubChem CID 163177313) has the molecular formula C17H16N5O3S- and a molecular weight of 370.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-[(6R)-3-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-oxidohydroxylamine
PubChem CID163177313
Molecular FormulaC17H16N5O3S-
Molecular Weight370.41 g/mol
Exact Mass370.10
IUPAC NameN-[4-[(6R)-3-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-oxidohydroxylamine
SMILESCCOc1ccc(-c2nnc3n2N[C@@H](c2ccc(N([O-])O)cc2)S3)cc1
InChIInChI=1S/C17H16N5O3S/c1-2-25-14-9-5-11(6-10-14)15-18-19-17-21(15)20-16(26-17)12-3-7-13(8-4-12)22(23)24/h3-10,16,20,23H,2H2,1H3/q-1/t16-/m1/s1
InChIKeyQVYQMIFJECABPW-MRXNPFEDSA-N
XLogP3.39
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[3-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
CID 2747854
(6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052127
3-[4-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71538590
6-(4-ethoxyphenyl)-3-phenyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 22332484
3-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71538592
(6R)-3-(4-ethoxyphenyl)-6-(2-phenylethenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 163152446
(6R,7R)-N-(4-ethoxyphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979560
3-(4-butoxyphenyl)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747860
6-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17082733
[(6S,7S)-6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-piperidin-1-ylmethanone
CID 40980676
azepan-1-yl-[6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
CID 17088242
(6S,7S)-N-butyl-6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651584

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(-c2nnc3n2N[C@@H](c2ccc(N([O-])O)cc2)S3)cc1.
What is the InChIKey of 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?
The InChIKey is QVYQMIFJECABPW-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16N5O3S/c1-2-25-14-9-5-11(6-10-14)15-18-19-17-21(15)20-16(26-17)12-3-7-13(8-4-12)22(23)24/h3-10,16,20,23H,2H2,1H3/q-1/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 370.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163177313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).