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

C11H13N5O3S — CID 80614117

IUPAC[5-[(2,5-dimethyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCc1nnc(NN)s1
InChIInChI=1S/C11H13N5O3S/c1-6-4-9(7(2)3-8(6)16(17)18)19-5-10-14-15-11(13-12)20-10/h3-4H,5,12H2,1-2H3,(H,13,15)
InChIKeyIYLOWAHIFMFOPZ-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.93
Rot. Bonds5

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

[5-[(2,5-dimethyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine (PubChem CID 80614117) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is [5-[(2,5-dimethyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine.

Molecular Properties

Compound Name[5-[(2,5-dimethyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
PubChem CID80614117
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name[5-[(2,5-dimethyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCc1nnc(NN)s1
InChIInChI=1S/C11H13N5O3S/c1-6-4-9(7(2)3-8(6)16(17)18)19-5-10-14-15-11(13-12)20-10/h3-4H,5,12H2,1-2H3,(H,13,15)
InChIKeyIYLOWAHIFMFOPZ-UHFFFAOYSA-N
XLogP1.93
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.93
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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Related Compounds

[5-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 114418086
[5-[(2,4-dimethyl-6-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614104
[5-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614326
[5-[(4-methoxy-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80613395
[5-[(3-methyl-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80613612
[5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614218
[5-[(4-methoxy-3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 103202266
[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614010
[3-[(2,5-dimethyl-4-nitrophenoxy)methyl]-2-pyridinyl]hydrazine
CID 63184291
5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 80614242
5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 107501543
2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene
CID 55192236

Frequently Asked Questions

What is the IUPAC name of [5-[(2,5-dimethyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine?
The IUPAC name of [5-[(2,5-dimethyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine (CID 80614117) is [5-[(2,5-dimethyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine.
What is the SMILES notation for [5-[(2,5-dimethyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine?
The canonical SMILES for [5-[(2,5-dimethyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine is Cc1cc([N+](=O)[O-])c(C)cc1OCc1nnc(NN)s1.
What is the InChIKey of [5-[(2,5-dimethyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine?
The InChIKey is IYLOWAHIFMFOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-6-4-9(7(2)3-8(6)16(17)18)19-5-10-14-15-11(13-12)20-10/h3-4H,5,12H2,1-2H3,(H,13,15).
What are the key properties of [5-[(2,5-dimethyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine?
[5-[(2,5-dimethyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine has a molecular weight of 295.32 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,5-dimethyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine is sourced from PubChem (CID 80614117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).