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

C18H15F3N4O3S — CID 36748773

IUPAC2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1ccco1
InChIInChI=1S/C18H15F3N4O3S/c1-2-9-25-16(14-4-3-10-27-14)23-24-17(25)29-11-15(26)22-12-5-7-13(8-6-12)28-18(19,20)21/h2-8,10H,1,9,11H2,(H,22,26)
InChIKeyOGTGPLKNMGNJEZ-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.35
Rot. Bonds8

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

2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 36748773) has the molecular formula C18H15F3N4O3S and a molecular weight of 424.40 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID36748773
Molecular FormulaC18H15F3N4O3S
Molecular Weight424.40 g/mol
Exact Mass424.08
IUPAC Name2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1ccco1
InChIInChI=1S/C18H15F3N4O3S/c1-2-9-25-16(14-4-3-10-27-14)23-24-17(25)29-11-15(26)22-12-5-7-13(8-6-12)28-18(19,20)21/h2-8,10H,1,9,11H2,(H,22,26)
InChIKeyOGTGPLKNMGNJEZ-UHFFFAOYSA-N
XLogP4.35
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3361677
3-[[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 7333794
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 41100510
N-(1,3-benzothiazol-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3157675
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-iodophenyl)acetamide
CID 36749077
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 2993367
methyl 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19724314
N-(2,4-dichlorophenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724292
3-[3-(furan-2-yl)-5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 36883631
N-(4-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3960106
N-(4-acetamidophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071854
2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 3217144

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 36748773) is 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1ccco1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is OGTGPLKNMGNJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3S/c1-2-9-25-16(14-4-3-10-27-14)23-24-17(25)29-11-15(26)22-12-5-7-13(8-6-12)28-18(19,20)21/h2-8,10H,1,9,11H2,(H,22,26).
What are the key properties of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 424.40 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 36748773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).