3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide

C18H22F3N7OS — CID 24509215

IUPAC3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCCCc1nnc(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)s1
InChIInChI=1S/C18H22F3N7OS/c1-4-5-6-7-14-25-26-17(30-14)23-13(29)9-8-12-10(2)22-16-24-15(18(19,20)21)27-28(16)11(12)3/h4-9H2,1-3H3,(H,23,26,29)
InChIKeyNMDFDUPWECZFBW-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.92
Rot. Bonds8

About 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 24509215) has the molecular formula C18H22F3N7OS and a molecular weight of 441.48 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID24509215
Molecular FormulaC18H22F3N7OS
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCCCc1nnc(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)s1
InChIInChI=1S/C18H22F3N7OS/c1-4-5-6-7-14-25-26-17(30-14)23-13(29)9-8-12-10(2)22-16-24-15(18(19,20)21)27-28(16)11(12)3/h4-9H2,1-3H3,(H,23,26,29)
InChIKeyNMDFDUPWECZFBW-UHFFFAOYSA-N
XLogP3.92
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide 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 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide (CID 24509215) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide is CCCCCc1nnc(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)s1.
What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is NMDFDUPWECZFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N7OS/c1-4-5-6-7-14-25-26-17(30-14)23-13(29)9-8-12-10(2)22-16-24-15(18(19,20)21)27-28(16)11(12)3/h4-9H2,1-3H3,(H,23,26,29).
What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide?
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 441.48 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 24509215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).