N-(2,4-dimethylphenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C24H21N5OS — CID 25146592

IUPACN-(2,4-dimethylphenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCc1ccc(Nc2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)c(C)c1
InChIInChI=1S/C24H21N5OS/c1-16-8-13-21(17(2)14-16)25-23-28-29-22(26-27-24(29)31-23)15-30-20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,25,28)
InChIKeyOUDPAYOWWXWVEP-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.79
Rot. Bonds6

About N-(2,4-dimethylphenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

N-(2,4-dimethylphenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 25146592) has the molecular formula C24H21N5OS and a molecular weight of 427.53 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID25146592
Molecular FormulaC24H21N5OS
Molecular Weight427.53 g/mol
Exact Mass427.15
IUPAC NameN-(2,4-dimethylphenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCc1ccc(Nc2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)c(C)c1
InChIInChI=1S/C24H21N5OS/c1-16-8-13-21(17(2)14-16)25-23-28-29-22(26-27-24(29)31-23)15-30-20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,25,28)
InChIKeyOUDPAYOWWXWVEP-UHFFFAOYSA-N
XLogP5.79
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2,4-dimethylphenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine 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-(2,4-dimethylphenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of N-(2,4-dimethylphenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 25146592) is N-(2,4-dimethylphenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for N-(2,4-dimethylphenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for N-(2,4-dimethylphenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is Cc1ccc(Nc2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is OUDPAYOWWXWVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5OS/c1-16-8-13-21(17(2)14-16)25-23-28-29-22(26-27-24(29)31-23)15-30-20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,25,28).
What are the key properties of N-(2,4-dimethylphenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
N-(2,4-dimethylphenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 427.53 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 25146592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).