3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide

C11H16F3N5O3S — CID 99814777

IUPAC3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
SMILESCOCCn1cnnc1SCCC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C11H16F3N5O3S/c1-22-4-3-19-7-16-18-10(19)23-5-2-8(20)17-9(21)15-6-11(12,13)14/h7H,2-6H2,1H3,(H2,15,17,20,21)
InChIKeyHOPYUKMUGWVLHR-UHFFFAOYSA-N
MW355.34 g/mol
LogP0.79
Rot. Bonds8

About 3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide

3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide (PubChem CID 99814777) has the molecular formula C11H16F3N5O3S and a molecular weight of 355.34 g/mol. Its IUPAC name is 3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
PubChem CID99814777
Molecular FormulaC11H16F3N5O3S
Molecular Weight355.34 g/mol
Exact Mass355.09
IUPAC Name3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
SMILESCOCCn1cnnc1SCCC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C11H16F3N5O3S/c1-22-4-3-19-7-16-18-10(19)23-5-2-8(20)17-9(21)15-6-11(12,13)14/h7H,2-6H2,1H3,(H2,15,17,20,21)
InChIKeyHOPYUKMUGWVLHR-UHFFFAOYSA-N
XLogP0.79
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The IUPAC name of 3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide (CID 99814777) is 3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide.
What is the SMILES notation for 3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The canonical SMILES for 3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide is COCCn1cnnc1SCCC(=O)NC(=O)NCC(F)(F)F.
What is the InChIKey of 3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The InChIKey is HOPYUKMUGWVLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O3S/c1-22-4-3-19-7-16-18-10(19)23-5-2-8(20)17-9(21)15-6-11(12,13)14/h7H,2-6H2,1H3,(H2,15,17,20,21).
What are the key properties of 3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide has a molecular weight of 355.34 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide is sourced from PubChem (CID 99814777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).