3-ethyl-N-[[2-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethylsulfanyl)benzamide

C18H15F4N5OS — CID 166817413

IUPAC3-ethyl-N-[[2-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethylsulfanyl)benzamide
SMILESCCc1cc(SC(F)(F)F)cc(C(=O)NCc2ncnn2-c2ccc(F)cn2)c1
InChIInChI=1S/C18H15F4N5OS/c1-2-11-5-12(7-14(6-11)29-18(20,21)22)17(28)24-9-16-25-10-26-27(16)15-4-3-13(19)8-23-15/h3-8,10H,2,9H2,1H3,(H,24,28)
InChIKeyPUOMYMKOYZPSPC-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.91
Rot. Bonds6

About 3-ethyl-N-[[2-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethylsulfanyl)benzamide

3-ethyl-N-[[2-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethylsulfanyl)benzamide (PubChem CID 166817413) has the molecular formula C18H15F4N5OS and a molecular weight of 425.41 g/mol. Its IUPAC name is 3-ethyl-N-[[2-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound Name3-ethyl-N-[[2-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethylsulfanyl)benzamide
PubChem CID166817413
Molecular FormulaC18H15F4N5OS
Molecular Weight425.41 g/mol
Exact Mass425.09
IUPAC Name3-ethyl-N-[[2-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethylsulfanyl)benzamide
SMILESCCc1cc(SC(F)(F)F)cc(C(=O)NCc2ncnn2-c2ccc(F)cn2)c1
InChIInChI=1S/C18H15F4N5OS/c1-2-11-5-12(7-14(6-11)29-18(20,21)22)17(28)24-9-16-25-10-26-27(16)15-4-3-13(19)8-23-15/h3-8,10H,2,9H2,1H3,(H,24,28)
InChIKeyPUOMYMKOYZPSPC-UHFFFAOYSA-N
XLogP3.91
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[[2-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of 3-ethyl-N-[[2-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethylsulfanyl)benzamide (CID 166817413) is 3-ethyl-N-[[2-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for 3-ethyl-N-[[2-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for 3-ethyl-N-[[2-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethylsulfanyl)benzamide is CCc1cc(SC(F)(F)F)cc(C(=O)NCc2ncnn2-c2ccc(F)cn2)c1.
What is the InChIKey of 3-ethyl-N-[[2-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethylsulfanyl)benzamide?
The InChIKey is PUOMYMKOYZPSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N5OS/c1-2-11-5-12(7-14(6-11)29-18(20,21)22)17(28)24-9-16-25-10-26-27(16)15-4-3-13(19)8-23-15/h3-8,10H,2,9H2,1H3,(H,24,28).
What are the key properties of 3-ethyl-N-[[2-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethylsulfanyl)benzamide?
3-ethyl-N-[[2-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethylsulfanyl)benzamide has a molecular weight of 425.41 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[[2-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 166817413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).