2,2,2-trifluoroethyl N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]carbamate

C17H15F3N4O3S — CID 56583617

IUPAC2,2,2-trifluoroethyl N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]carbamate
SMILESO=C(NCCSc1nnc(-c2ccco2)n1-c1ccccc1)OCC(F)(F)F
InChIInChI=1S/C17H15F3N4O3S/c18-17(19,20)11-27-16(25)21-8-10-28-15-23-22-14(13-7-4-9-26-13)24(15)12-5-2-1-3-6-12/h1-7,9H,8,10-11H2,(H,21,25)
InChIKeyWRANZVHEZAVKLD-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.91
Rot. Bonds7

About 2,2,2-trifluoroethyl N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]carbamate

2,2,2-trifluoroethyl N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]carbamate (PubChem CID 56583617) has the molecular formula C17H15F3N4O3S and a molecular weight of 412.39 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]carbamate
PubChem CID56583617
Molecular FormulaC17H15F3N4O3S
Molecular Weight412.39 g/mol
Exact Mass412.08
IUPAC Name2,2,2-trifluoroethyl N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]carbamate
SMILESO=C(NCCSc1nnc(-c2ccco2)n1-c1ccccc1)OCC(F)(F)F
InChIInChI=1S/C17H15F3N4O3S/c18-17(19,20)11-27-16(25)21-8-10-28-15-23-22-14(13-7-4-9-26-13)24(15)12-5-2-1-3-6-12/h1-7,9H,8,10-11H2,(H,21,25)
InChIKeyWRANZVHEZAVKLD-UHFFFAOYSA-N
XLogP3.91
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl N-[2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate
CID 56529176
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CID 726831
3-(furan-2-yl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole
CID 2451643
N-[(2-chlorophenyl)methyl]-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55482327
4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27350511
N-benzhydryl-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1040318
2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 91635987
1-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2633303
N-[2-(4-chlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112783438
2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 42731617
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39600510
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2815356

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]carbamate (CID 56583617) is 2,2,2-trifluoroethyl N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]carbamate is O=C(NCCSc1nnc(-c2ccco2)n1-c1ccccc1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]carbamate?
The InChIKey is WRANZVHEZAVKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3S/c18-17(19,20)11-27-16(25)21-8-10-28-15-23-22-14(13-7-4-9-26-13)24(15)12-5-2-1-3-6-12/h1-7,9H,8,10-11H2,(H,21,25).
What are the key properties of 2,2,2-trifluoroethyl N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]carbamate?
2,2,2-trifluoroethyl N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]carbamate has a molecular weight of 412.39 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 56583617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).