N-[cyano-(2,4-difluorophenyl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H15F2N5O2S — CID 56584643

IUPACN-[cyano-(2,4-difluorophenyl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC(C#N)c2ccc(F)cc2F)nnc1-c1ccco1
InChIInChI=1S/C18H15F2N5O2S/c1-2-25-17(15-4-3-7-27-15)23-24-18(25)28-10-16(26)22-14(9-21)12-6-5-11(19)8-13(12)20/h3-8,14H,2,10H2,1H3,(H,22,26)
InChIKeyBTQNPDXEPASEOY-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.31
Rot. Bonds7

About N-[cyano-(2,4-difluorophenyl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[cyano-(2,4-difluorophenyl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 56584643) has the molecular formula C18H15F2N5O2S and a molecular weight of 403.41 g/mol. Its IUPAC name is N-[cyano-(2,4-difluorophenyl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[cyano-(2,4-difluorophenyl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID56584643
Molecular FormulaC18H15F2N5O2S
Molecular Weight403.41 g/mol
Exact Mass403.09
IUPAC NameN-[cyano-(2,4-difluorophenyl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC(C#N)c2ccc(F)cc2F)nnc1-c1ccco1
InChIInChI=1S/C18H15F2N5O2S/c1-2-25-17(15-4-3-7-27-15)23-24-18(25)28-10-16(26)22-14(9-21)12-6-5-11(19)8-13(12)20/h3-8,14H,2,10H2,1H3,(H,22,26)
InChIKeyBTQNPDXEPASEOY-UHFFFAOYSA-N
XLogP3.31
TPSA96.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4821918
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide
CID 55592788
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 27929298
N-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55319375
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43028321
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 17415757
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51234496
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8937528
(2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
CID 40898081
(2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9466805
(2R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9466806

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 56584643) is N-[cyano-(2,4-difluorophenyl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[cyano-(2,4-difluorophenyl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[cyano-(2,4-difluorophenyl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)NC(C#N)c2ccc(F)cc2F)nnc1-c1ccco1.
What is the InChIKey of N-[cyano-(2,4-difluorophenyl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BTQNPDXEPASEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O2S/c1-2-25-17(15-4-3-7-27-15)23-24-18(25)28-10-16(26)22-14(9-21)12-6-5-11(19)8-13(12)20/h3-8,14H,2,10H2,1H3,(H,22,26).
What are the key properties of N-[cyano-(2,4-difluorophenyl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[cyano-(2,4-difluorophenyl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 403.41 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2,4-difluorophenyl)methyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 56584643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).