[5-[(3-methyl-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine

C10H11N5O3S — CID 80613612

IUPAC[5-[(3-methyl-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
SMILESCc1cccc(OCc2nnc(NN)s2)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O3S/c1-6-3-2-4-7(9(6)15(16)17)18-5-8-13-14-10(12-11)19-8/h2-4H,5,11H2,1H3,(H,12,14)
InChIKeyTWDQGILXTVPZKY-UHFFFAOYSA-N
MW281.30 g/mol
LogP1.62
Rot. Bonds5

About [5-[(3-methyl-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine

[5-[(3-methyl-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine (PubChem CID 80613612) has the molecular formula C10H11N5O3S and a molecular weight of 281.30 g/mol. Its IUPAC name is [5-[(3-methyl-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine.

Molecular Properties

Compound Name[5-[(3-methyl-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
PubChem CID80613612
Molecular FormulaC10H11N5O3S
Molecular Weight281.30 g/mol
Exact Mass281.06
IUPAC Name[5-[(3-methyl-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
SMILESCc1cccc(OCc2nnc(NN)s2)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O3S/c1-6-3-2-4-7(9(6)15(16)17)18-5-8-13-14-10(12-11)19-8/h2-4H,5,11H2,1H3,(H,12,14)
InChIKeyTWDQGILXTVPZKY-UHFFFAOYSA-N
XLogP1.62
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(3-methyl-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine?
The IUPAC name of [5-[(3-methyl-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine (CID 80613612) is [5-[(3-methyl-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine.
What is the SMILES notation for [5-[(3-methyl-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine?
The canonical SMILES for [5-[(3-methyl-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine is Cc1cccc(OCc2nnc(NN)s2)c1[N+](=O)[O-].
What is the InChIKey of [5-[(3-methyl-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine?
The InChIKey is TWDQGILXTVPZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3S/c1-6-3-2-4-7(9(6)15(16)17)18-5-8-13-14-10(12-11)19-8/h2-4H,5,11H2,1H3,(H,12,14).
What are the key properties of [5-[(3-methyl-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine?
[5-[(3-methyl-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine has a molecular weight of 281.30 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-methyl-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine is sourced from PubChem (CID 80613612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).