2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide

C18H15F3N6O2S — CID 4851465

IUPAC2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESN#CCCN(C(=O)CSc1nnc(-c2ccco2)n1N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N6O2S/c19-18(20,21)12-4-1-5-13(10-12)26(8-3-7-22)15(28)11-30-17-25-24-16(27(17)23)14-6-2-9-29-14/h1-2,4-6,9-10H,3,8,11,23H2
InChIKeyNLPFEHACFQMNGS-UHFFFAOYSA-N
MW436.42 g/mol
LogP3.31
Rot. Bonds7

About 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 4851465) has the molecular formula C18H15F3N6O2S and a molecular weight of 436.42 g/mol. Its IUPAC name is 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID4851465
Molecular FormulaC18H15F3N6O2S
Molecular Weight436.42 g/mol
Exact Mass436.09
IUPAC Name2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESN#CCCN(C(=O)CSc1nnc(-c2ccco2)n1N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N6O2S/c19-18(20,21)12-4-1-5-13(10-12)26(8-3-7-22)15(28)11-30-17-25-24-16(27(17)23)14-6-2-9-29-14/h1-2,4-6,9-10H,3,8,11,23H2
InChIKeyNLPFEHACFQMNGS-UHFFFAOYSA-N
XLogP3.31
TPSA113.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37285834
N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2469179
N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568091
N-(2-cyanoethyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 7376793
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 7273369
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 55424586
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 4852586
N-(2-cyanoethyl)-2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-phenylacetamide
CID 46687618
N-(2-cyanoethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 4856364
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 43028515
2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 91635987
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 78763038

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 4851465) is 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide is N#CCCN(C(=O)CSc1nnc(-c2ccco2)n1N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NLPFEHACFQMNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O2S/c19-18(20,21)12-4-1-5-13(10-12)26(8-3-7-22)15(28)11-30-17-25-24-16(27(17)23)14-6-2-9-29-14/h1-2,4-6,9-10H,3,8,11,23H2.
What are the key properties of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 436.42 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4851465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).