[5-(1,3-benzodioxol-5-ylmethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine

C11H12N4O3S — CID 80614802

IUPAC[5-(1,3-benzodioxol-5-ylmethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine
SMILESNNc1nnc(COCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C11H12N4O3S/c12-13-11-15-14-10(19-11)5-16-4-7-1-2-8-9(3-7)18-6-17-8/h1-3H,4-6,12H2,(H,13,15)
InChIKeyODQZUYBQTUUDPQ-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.27
Rot. Bonds5

About [5-(1,3-benzodioxol-5-ylmethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine

[5-(1,3-benzodioxol-5-ylmethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine (PubChem CID 80614802) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-ylmethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-ylmethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine
PubChem CID80614802
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name[5-(1,3-benzodioxol-5-ylmethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine
SMILESNNc1nnc(COCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C11H12N4O3S/c12-13-11-15-14-10(19-11)5-16-4-7-1-2-8-9(3-7)18-6-17-8/h1-3H,4-6,12H2,(H,13,15)
InChIKeyODQZUYBQTUUDPQ-UHFFFAOYSA-N
XLogP1.27
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine
CID 62194277
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
[4-(1,3-benzodioxol-5-ylmethoxymethyl)-2-pyridinyl]methanamine
CID 63889462
5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine
CID 82480840
5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline
CID 43349968
N-[[5-(1,3-benzodioxol-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624098
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
CID 54966297
5-[2-(trideuteriomethoxy)ethoxymethyl]-1,3-benzodioxole
CID 171395116
[4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine
CID 102663487
2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline
CID 43443888

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-ylmethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine?
The IUPAC name of [5-(1,3-benzodioxol-5-ylmethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine (CID 80614802) is [5-(1,3-benzodioxol-5-ylmethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine.
What is the SMILES notation for [5-(1,3-benzodioxol-5-ylmethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine?
The canonical SMILES for [5-(1,3-benzodioxol-5-ylmethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine is NNc1nnc(COCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of [5-(1,3-benzodioxol-5-ylmethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine?
The InChIKey is ODQZUYBQTUUDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c12-13-11-15-14-10(19-11)5-16-4-7-1-2-8-9(3-7)18-6-17-8/h1-3H,4-6,12H2,(H,13,15).
What are the key properties of [5-(1,3-benzodioxol-5-ylmethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine?
[5-(1,3-benzodioxol-5-ylmethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine has a molecular weight of 280.31 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-ylmethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine is sourced from PubChem (CID 80614802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).