[5-(4-chloro-3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine

C11H12ClN3OS — CID 80621135

IUPAC[5-(4-chloro-3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
SMILESCCc1cc(Oc2nnc(CN)s2)ccc1Cl
InChIInChI=1S/C11H12ClN3OS/c1-2-7-5-8(3-4-9(7)12)16-11-15-14-10(6-13)17-11/h3-5H,2,6,13H2,1H3
InChIKeyAHQJTYOJXHWIHB-UHFFFAOYSA-N
MW269.76 g/mol
LogP3.00
Rot. Bonds4

About [5-(4-chloro-3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine

[5-(4-chloro-3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine (PubChem CID 80621135) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is [5-(4-chloro-3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(4-chloro-3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
PubChem CID80621135
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name[5-(4-chloro-3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
SMILESCCc1cc(Oc2nnc(CN)s2)ccc1Cl
InChIInChI=1S/C11H12ClN3OS/c1-2-7-5-8(3-4-9(7)12)16-11-15-14-10(6-13)17-11/h3-5H,2,6,13H2,1H3
InChIKeyAHQJTYOJXHWIHB-UHFFFAOYSA-N
XLogP3.00
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-(4-chloro-3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine?
The IUPAC name of [5-(4-chloro-3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine (CID 80621135) is [5-(4-chloro-3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine.
What is the SMILES notation for [5-(4-chloro-3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine?
The canonical SMILES for [5-(4-chloro-3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine is CCc1cc(Oc2nnc(CN)s2)ccc1Cl.
What is the InChIKey of [5-(4-chloro-3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine?
The InChIKey is AHQJTYOJXHWIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-2-7-5-8(3-4-9(7)12)16-11-15-14-10(6-13)17-11/h3-5H,2,6,13H2,1H3.
What are the key properties of [5-(4-chloro-3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine?
[5-(4-chloro-3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine has a molecular weight of 269.76 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine is sourced from PubChem (CID 80621135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).