N-[(5-chlorothiadiazol-4-yl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine

C12H11ClF3N3S — CID 47053864

IUPACN-[(5-chlorothiadiazol-4-yl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCN(Cc1cccc(C(F)(F)F)c1)Cc1nnsc1Cl
InChIInChI=1S/C12H11ClF3N3S/c1-19(7-10-11(13)20-18-17-10)6-8-3-2-4-9(5-8)12(14,15)16/h2-5H,6-7H2,1H3
InChIKeyYPYDAMFBBLBEPT-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.84
Rot. Bonds4

About N-[(5-chlorothiadiazol-4-yl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine

N-[(5-chlorothiadiazol-4-yl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 47053864) has the molecular formula C12H11ClF3N3S and a molecular weight of 321.76 g/mol. Its IUPAC name is N-[(5-chlorothiadiazol-4-yl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(5-chlorothiadiazol-4-yl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine
PubChem CID47053864
Molecular FormulaC12H11ClF3N3S
Molecular Weight321.76 g/mol
Exact Mass321.03
IUPAC NameN-[(5-chlorothiadiazol-4-yl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCN(Cc1cccc(C(F)(F)F)c1)Cc1nnsc1Cl
InChIInChI=1S/C12H11ClF3N3S/c1-19(7-10-11(13)20-18-17-10)6-8-3-2-4-9(5-8)12(14,15)16/h2-5H,6-7H2,1H3
InChIKeyYPYDAMFBBLBEPT-UHFFFAOYSA-N
XLogP3.84
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(5-chlorothiadiazol-4-yl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]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 N-[(5-chlorothiadiazol-4-yl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[(5-chlorothiadiazol-4-yl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine (CID 47053864) is N-[(5-chlorothiadiazol-4-yl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[(5-chlorothiadiazol-4-yl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[(5-chlorothiadiazol-4-yl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine is CN(Cc1cccc(C(F)(F)F)c1)Cc1nnsc1Cl.
What is the InChIKey of N-[(5-chlorothiadiazol-4-yl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is YPYDAMFBBLBEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3S/c1-19(7-10-11(13)20-18-17-10)6-8-3-2-4-9(5-8)12(14,15)16/h2-5H,6-7H2,1H3.
What are the key properties of N-[(5-chlorothiadiazol-4-yl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine?
N-[(5-chlorothiadiazol-4-yl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 321.76 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiadiazol-4-yl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 47053864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).