N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide

C20H25F3N4OS — CID 55396152

IUPACN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCSc1nnc(CCCNC(=O)Cc2cccc(C(F)(F)F)c2)n1C1CCCC1
InChIInChI=1S/C20H25F3N4OS/c1-29-19-26-25-17(27(19)16-8-2-3-9-16)10-5-11-24-18(28)13-14-6-4-7-15(12-14)20(21,22)23/h4,6-7,12,16H,2-3,5,8-11,13H2,1H3,(H,24,28)
InChIKeyIFDCMAPEMQYBDK-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.43
Rot. Bonds8

About N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 55396152) has the molecular formula C20H25F3N4OS and a molecular weight of 426.51 g/mol. Its IUPAC name is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID55396152
Molecular FormulaC20H25F3N4OS
Molecular Weight426.51 g/mol
Exact Mass426.17
IUPAC NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCSc1nnc(CCCNC(=O)Cc2cccc(C(F)(F)F)c2)n1C1CCCC1
InChIInChI=1S/C20H25F3N4OS/c1-29-19-26-25-17(27(19)16-8-2-3-9-16)10-5-11-24-18(28)13-14-6-4-7-15(12-14)20(21,22)23/h4,6-7,12,16H,2-3,5,8-11,13H2,1H3,(H,24,28)
InChIKeyIFDCMAPEMQYBDK-UHFFFAOYSA-N
XLogP4.43
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 55396152) is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide is CSc1nnc(CCCNC(=O)Cc2cccc(C(F)(F)F)c2)n1C1CCCC1.
What is the InChIKey of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IFDCMAPEMQYBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4OS/c1-29-19-26-25-17(27(19)16-8-2-3-9-16)10-5-11-24-18(28)13-14-6-4-7-15(12-14)20(21,22)23/h4,6-7,12,16H,2-3,5,8-11,13H2,1H3,(H,24,28).
What are the key properties of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 426.51 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 55396152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).