5-[1-(3-nitrophenoxy)ethyl]-1,3,4-thiadiazol-2-amine

C10H10N4O3S — CID 12905319

IUPAC5-[1-(3-nitrophenoxy)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCC(Oc1cccc([N+](=O)[O-])c1)c1nnc(N)s1
InChIInChI=1S/C10H10N4O3S/c1-6(9-12-13-10(11)18-9)17-8-4-2-3-7(5-8)14(15)16/h2-6H,1H3,(H2,11,13)
InChIKeyBNMWGTYJSNKDCM-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.17
Rot. Bonds4

About 5-[1-(3-nitrophenoxy)ethyl]-1,3,4-thiadiazol-2-amine

5-[1-(3-nitrophenoxy)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 12905319) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is 5-[1-(3-nitrophenoxy)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[1-(3-nitrophenoxy)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID12905319
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Name5-[1-(3-nitrophenoxy)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCC(Oc1cccc([N+](=O)[O-])c1)c1nnc(N)s1
InChIInChI=1S/C10H10N4O3S/c1-6(9-12-13-10(11)18-9)17-8-4-2-3-7(5-8)14(15)16/h2-6H,1H3,(H2,11,13)
InChIKeyBNMWGTYJSNKDCM-UHFFFAOYSA-N
XLogP2.17
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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CID 7865254
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1-nitro-3-(trideuteriomethoxy)benzene
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(3-nitrophenyl) 2-amino-2-oxoacetate
CID 91622405
4-[[(2S)-2-(3-nitrophenoxy)propanoyl]amino]benzamide
CID 7865285
2-chloro-2-(3-nitrophenoxy)acetic acid
CID 87465859
CID 174652419
CID 174652419
2-bromo-5-(3-nitrophenoxy)-1,3,4-thiadiazole
CID 64624692
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
O-(3-nitrophenyl) carbamothioate
CID 56992342
6-(3-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
CID 80871465

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-nitrophenoxy)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[1-(3-nitrophenoxy)ethyl]-1,3,4-thiadiazol-2-amine (CID 12905319) is 5-[1-(3-nitrophenoxy)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[1-(3-nitrophenoxy)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[1-(3-nitrophenoxy)ethyl]-1,3,4-thiadiazol-2-amine is CC(Oc1cccc([N+](=O)[O-])c1)c1nnc(N)s1.
What is the InChIKey of 5-[1-(3-nitrophenoxy)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BNMWGTYJSNKDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S/c1-6(9-12-13-10(11)18-9)17-8-4-2-3-7(5-8)14(15)16/h2-6H,1H3,(H2,11,13).
What are the key properties of 5-[1-(3-nitrophenoxy)ethyl]-1,3,4-thiadiazol-2-amine?
5-[1-(3-nitrophenoxy)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 266.28 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-nitrophenoxy)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 12905319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).