1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine

C12H14ClN3S — CID 81324090

IUPAC1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(-c2cc(C)cc(Cl)c2)s1
InChIInChI=1S/C12H14ClN3S/c1-7-4-9(6-10(13)5-7)12-16-15-11(17-12)8(2)14-3/h4-6,8,14H,1-3H3
InChIKeySRGGJNQQBMSZKQ-UHFFFAOYSA-N
MW267.79 g/mol
LogP3.45
Rot. Bonds3

About 1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine

1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine (PubChem CID 81324090) has the molecular formula C12H14ClN3S and a molecular weight of 267.79 g/mol. Its IUPAC name is 1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
PubChem CID81324090
Molecular FormulaC12H14ClN3S
Molecular Weight267.79 g/mol
Exact Mass267.06
IUPAC Name1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(-c2cc(C)cc(Cl)c2)s1
InChIInChI=1S/C12H14ClN3S/c1-7-4-9(6-10(13)5-7)12-16-15-11(17-12)8(2)14-3/h4-6,8,14H,1-3H3
InChIKeySRGGJNQQBMSZKQ-UHFFFAOYSA-N
XLogP3.45
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.79
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine 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 1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The IUPAC name of 1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine (CID 81324090) is 1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine is CNC(C)c1nnc(-c2cc(C)cc(Cl)c2)s1.
What is the InChIKey of 1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The InChIKey is SRGGJNQQBMSZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-7-4-9(6-10(13)5-7)12-16-15-11(17-12)8(2)14-3/h4-6,8,14H,1-3H3.
What are the key properties of 1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine has a molecular weight of 267.79 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 81324090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).