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

C11H10Cl2N4O3S — CID 107501543

IUPAC5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(COc2cc(Cl)c(Cl)cc2[N+](=O)[O-])s1
InChIInChI=1S/C11H10Cl2N4O3S/c1-2-14-11-16-15-10(21-11)5-20-9-4-7(13)6(12)3-8(9)17(18)19/h3-4H,2,5H2,1H3,(H,14,16)
InChIKeyIDYLRIWEQKESNR-UHFFFAOYSA-N
MW349.20 g/mol
LogP3.76
Rot. Bonds6

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

5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 107501543) has the molecular formula C11H10Cl2N4O3S and a molecular weight of 349.20 g/mol. Its IUPAC name is 5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID107501543
Molecular FormulaC11H10Cl2N4O3S
Molecular Weight349.20 g/mol
Exact Mass347.99
IUPAC Name5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(COc2cc(Cl)c(Cl)cc2[N+](=O)[O-])s1
InChIInChI=1S/C11H10Cl2N4O3S/c1-2-14-11-16-15-10(21-11)5-20-9-4-7(13)6(12)3-8(9)17(18)19/h3-4H,2,5H2,1H3,(H,14,16)
InChIKeyIDYLRIWEQKESNR-UHFFFAOYSA-N
XLogP3.76
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 53.76
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

5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80614138
5-[(2,6-dichloro-4-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80602257
5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80608490
5-[(2-chloro-5-fluorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 114264315
N-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 80608036
5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 103484074
5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 80614242
[5-[(2,5-dimethyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614117
[5-[(4-methoxy-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80613395
[5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614218
5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80601503
4-[(4,5-dichloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine
CID 107499877

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine (CID 107501543) is 5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine is CCNc1nnc(COc2cc(Cl)c(Cl)cc2[N+](=O)[O-])s1.
What is the InChIKey of 5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is IDYLRIWEQKESNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4O3S/c1-2-14-11-16-15-10(21-11)5-20-9-4-7(13)6(12)3-8(9)17(18)19/h3-4H,2,5H2,1H3,(H,14,16).
What are the key properties of 5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 349.20 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107501543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).