2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide

C17H18F2N4O3S2 — CID 47015818

IUPAC2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2S(=O)(=O)C(F)F)nnc1C1CC1
InChIInChI=1S/C17H18F2N4O3S2/c1-2-9-23-15(11-7-8-11)21-22-17(23)27-10-14(24)20-12-5-3-4-6-13(12)28(25,26)16(18)19/h2-6,11,16H,1,7-10H2,(H,20,24)
InChIKeyAFVFSCXDEIDFMC-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.07
Rot. Bonds9

About 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide (PubChem CID 47015818) has the molecular formula C17H18F2N4O3S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide
PubChem CID47015818
Molecular FormulaC17H18F2N4O3S2
Molecular Weight428.49 g/mol
Exact Mass428.08
IUPAC Name2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2S(=O)(=O)C(F)F)nnc1C1CC1
InChIInChI=1S/C17H18F2N4O3S2/c1-2-9-23-15(11-7-8-11)21-22-17(23)27-10-14(24)20-12-5-3-4-6-13(12)28(25,26)16(18)19/h2-6,11,16H,1,7-10H2,(H,20,24)
InChIKeyAFVFSCXDEIDFMC-UHFFFAOYSA-N
XLogP3.07
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide (CID 47015818) is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide is C=CCn1c(SCC(=O)Nc2ccccc2S(=O)(=O)C(F)F)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide?
The InChIKey is AFVFSCXDEIDFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3S2/c1-2-9-23-15(11-7-8-11)21-22-17(23)27-10-14(24)20-12-5-3-4-6-13(12)28(25,26)16(18)19/h2-6,11,16H,1,7-10H2,(H,20,24).
What are the key properties of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide?
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide has a molecular weight of 428.49 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 47015818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).