N-[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(4-methoxyphenyl)acetamide

C20H13F6N5O2S — CID 155813039

IUPACN-[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nn3c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)nnc3s2)cc1
InChIInChI=1S/C20H13F6N5O2S/c1-33-14-4-2-10(3-5-14)6-15(32)27-17-30-31-16(28-29-18(31)34-17)11-7-12(19(21,22)23)9-13(8-11)20(24,25)26/h2-5,7-9H,6H2,1H3,(H,27,30,32)
InChIKeyFWBIJPNFPMREAI-UHFFFAOYSA-N
MW501.41 g/mol
LogP5.08
Rot. Bonds5

About N-[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(4-methoxyphenyl)acetamide

N-[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 155813039) has the molecular formula C20H13F6N5O2S and a molecular weight of 501.41 g/mol. Its IUPAC name is N-[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(4-methoxyphenyl)acetamide
PubChem CID155813039
Molecular FormulaC20H13F6N5O2S
Molecular Weight501.41 g/mol
Exact Mass501.07
IUPAC NameN-[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nn3c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)nnc3s2)cc1
InChIInChI=1S/C20H13F6N5O2S/c1-33-14-4-2-10(3-5-14)6-15(32)27-17-30-31-16(28-29-18(31)34-17)11-7-12(19(21,22)23)9-13(8-11)20(24,25)26/h2-5,7-9H,6H2,1H3,(H,27,30,32)
InChIKeyFWBIJPNFPMREAI-UHFFFAOYSA-N
XLogP5.08
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(4-methoxyphenyl)acetamide 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-[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(4-methoxyphenyl)acetamide (CID 155813039) is N-[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2nn3c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)nnc3s2)cc1.
What is the InChIKey of N-[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is FWBIJPNFPMREAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N5O2S/c1-33-14-4-2-10(3-5-14)6-15(32)27-17-30-31-16(28-29-18(31)34-17)11-7-12(19(21,22)23)9-13(8-11)20(24,25)26/h2-5,7-9H,6H2,1H3,(H,27,30,32).
What are the key properties of N-[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(4-methoxyphenyl)acetamide?
N-[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 501.41 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 155813039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).