N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]ethanamine

C12H14ClN3S — CID 43408616

IUPACN-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]ethanamine
SMILESCCN(Cc1ccccc1)Cc1nnsc1Cl
InChIInChI=1S/C12H14ClN3S/c1-2-16(8-10-6-4-3-5-7-10)9-11-12(13)17-15-14-11/h3-7H,2,8-9H2,1H3
InChIKeyYPGTTWPHULQJRE-UHFFFAOYSA-N
MW267.79 g/mol
LogP3.21
Rot. Bonds5

About N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]ethanamine

N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]ethanamine (PubChem CID 43408616) has the molecular formula C12H14ClN3S and a molecular weight of 267.79 g/mol. Its IUPAC name is N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]ethanamine
PubChem CID43408616
Molecular FormulaC12H14ClN3S
Molecular Weight267.79 g/mol
Exact Mass267.06
IUPAC NameN-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]ethanamine
SMILESCCN(Cc1ccccc1)Cc1nnsc1Cl
InChIInChI=1S/C12H14ClN3S/c1-2-16(8-10-6-4-3-5-7-10)9-11-12(13)17-15-14-11/h3-7H,2,8-9H2,1H3
InChIKeyYPGTTWPHULQJRE-UHFFFAOYSA-N
XLogP3.21
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.79
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]ethanamine 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-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]ethanamine?
The IUPAC name of N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]ethanamine (CID 43408616) is N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]ethanamine is CCN(Cc1ccccc1)Cc1nnsc1Cl.
What is the InChIKey of N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]ethanamine?
The InChIKey is YPGTTWPHULQJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-2-16(8-10-6-4-3-5-7-10)9-11-12(13)17-15-14-11/h3-7H,2,8-9H2,1H3.
What are the key properties of N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]ethanamine?
N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]ethanamine has a molecular weight of 267.79 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 43408616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).