N-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

C11H10Cl3N3OS — CID 80624780

IUPACN-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Oc2cc(Cl)c(Cl)cc2Cl)s1
InChIInChI=1S/C11H10Cl3N3OS/c1-2-15-5-10-16-17-11(19-10)18-9-4-7(13)6(12)3-8(9)14/h3-4,15H,2,5H2,1H3
InChIKeyQWJBPRSLPXKCLJ-UHFFFAOYSA-N
MW338.65 g/mol
LogP4.40
Rot. Bonds5

About N-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

N-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80624780) has the molecular formula C11H10Cl3N3OS and a molecular weight of 338.65 g/mol. Its IUPAC name is N-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80624780
Molecular FormulaC11H10Cl3N3OS
Molecular Weight338.65 g/mol
Exact Mass336.96
IUPAC NameN-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Oc2cc(Cl)c(Cl)cc2Cl)s1
InChIInChI=1S/C11H10Cl3N3OS/c1-2-15-5-10-16-17-11(19-10)18-9-4-7(13)6(12)3-8(9)14/h3-4,15H,2,5H2,1H3
InChIKeyQWJBPRSLPXKCLJ-UHFFFAOYSA-N
XLogP4.40
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.65
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(3,5-dichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80619941
N-[[5-(4-chloronaphthalen-1-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624735
N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624392
N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 107101107
N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80623942
N-[[5-(4-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624212
N-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 81345922
N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620748
N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80620300
N-[(5-pentoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80623305
N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80624766
N-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624548

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80624780) is N-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(Oc2cc(Cl)c(Cl)cc2Cl)s1.
What is the InChIKey of N-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is QWJBPRSLPXKCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3N3OS/c1-2-15-5-10-16-17-11(19-10)18-9-4-7(13)6(12)3-8(9)14/h3-4,15H,2,5H2,1H3.
What are the key properties of N-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 338.65 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80624780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).