1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol

C17H14N4O4S2 — CID 55410196

IUPAC1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)CSc2nnc3sc4ccccc4n23)c1
InChIInChI=1S/C17H14N4O4S2/c22-12(9-25-13-5-3-4-11(8-13)21(23)24)10-26-16-18-19-17-20(16)14-6-1-2-7-15(14)27-17/h1-8,12,22H,9-10H2
InChIKeySXZLOCPJKDJGMS-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.38
Rot. Bonds7

About 1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol

1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol (PubChem CID 55410196) has the molecular formula C17H14N4O4S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol
PubChem CID55410196
Molecular FormulaC17H14N4O4S2
Molecular Weight402.46 g/mol
Exact Mass402.05
IUPAC Name1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)CSc2nnc3sc4ccccc4n23)c1
InChIInChI=1S/C17H14N4O4S2/c22-12(9-25-13-5-3-4-11(8-13)21(23)24)10-26-16-18-19-17-20(16)14-6-1-2-7-15(14)27-17/h1-8,12,22H,9-10H2
InChIKeySXZLOCPJKDJGMS-UHFFFAOYSA-N
XLogP3.38
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
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

1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
CID 46796767
1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol
CID 17472535
1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
CID 112796234
1-(3-nitrophenoxy)-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 55410297
(1R)-1-(3-methoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol
CID 95933477
1-[(4-chlorophenyl)methoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol
CID 46797261
(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 97327143
1-[(2-methylphenyl)-phenylmethoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol
CID 74616304
1-(2-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol
CID 71942966
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
1-(3-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43090702
1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
CID 42933886

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol (CID 55410196) is 1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol is O=[N+]([O-])c1cccc(OCC(O)CSc2nnc3sc4ccccc4n23)c1.
What is the InChIKey of 1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol?
The InChIKey is SXZLOCPJKDJGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S2/c22-12(9-25-13-5-3-4-11(8-13)21(23)24)10-26-16-18-19-17-20(16)14-6-1-2-7-15(14)27-17/h1-8,12,22H,9-10H2.
What are the key properties of 1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol?
1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol has a molecular weight of 402.46 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 55410196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).