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

C16H15N5O3S — CID 163149028

IUPACN-hydroxy-4-[(6S)-3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzeneamine oxide
SMILESCOc1ccccc1-c1nnc2n1N[C@H](c1ccc([NH+]([O-])O)cc1)S2
InChIInChI=1S/C16H15N5O3S/c1-24-13-5-3-2-4-12(13)14-17-18-16-20(14)19-15(25-16)10-6-8-11(9-7-10)21(22)23/h2-9,15,19,21-22H,1H3/t15-/m0/s1
InChIKeyMQRAHVBBSHNOKP-HNNXBMFYSA-N
MW357.40 g/mol
LogP1.71
Rot. Bonds4

About 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

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 (PubChem CID 163149028) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-hydroxy-4-[(6S)-3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzeneamine oxide
PubChem CID163149028
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC NameN-hydroxy-4-[(6S)-3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzeneamine oxide
SMILESCOc1ccccc1-c1nnc2n1N[C@H](c1ccc([NH+]([O-])O)cc1)S2
InChIInChI=1S/C16H15N5O3S/c1-24-13-5-3-2-4-12(13)14-17-18-16-20(14)19-15(25-16)10-6-8-11(9-7-10)21(22)23/h2-9,15,19,21-22H,1H3/t15-/m0/s1
InChIKeyMQRAHVBBSHNOKP-HNNXBMFYSA-N
XLogP1.71
TPSA99.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
(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-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-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052137
3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747820
12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene
CID 82047977
3-(2-methoxyphenyl)-5a,6,7,8,9,9a-hexahydro-5H-[1,2,4]triazolo[4,3-b][4,1,2]benzothiadiazine
CID 82048007
6-(2-methoxyphenyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747841
(6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052127
[(6R,7S)-6-(4-bromophenyl)-3-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-phenylmethanone
CID 25403346
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
3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747821

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1-c1nnc2n1N[C@H](c1ccc([NH+]([O-])O)cc1)S2.
What is the InChIKey of 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?
The InChIKey is MQRAHVBBSHNOKP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-24-13-5-3-2-4-12(13)14-17-18-16-20(14)19-15(25-16)10-6-8-11(9-7-10)21(22)23/h2-9,15,19,21-22H,1H3/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 357.40 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163149028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).