2-[[4-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C18H16F3N5O2S — CID 2746422

IUPAC2-[[4-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C18H16F3N5O2S/c1-26-16(12-7-8-15(22-9-12)28-11-18(19,20)21)24-25-17(26)29-10-14(27)23-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,23,27)
InChIKeyBVURFMGZVGTBNU-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.55
Rot. Bonds7

About 2-[[4-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 2746422) has the molecular formula C18H16F3N5O2S and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-[[4-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID2746422
Molecular FormulaC18H16F3N5O2S
Molecular Weight423.42 g/mol
Exact Mass423.10
IUPAC Name2-[[4-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C18H16F3N5O2S/c1-26-16(12-7-8-15(22-9-12)28-11-18(19,20)21)24-25-17(26)29-10-14(27)23-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,23,27)
InChIKeyBVURFMGZVGTBNU-UHFFFAOYSA-N
XLogP3.55
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 2746422) is 2-[[4-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 2-[[4-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is BVURFMGZVGTBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S/c1-26-16(12-7-8-15(22-9-12)28-11-18(19,20)21)24-25-17(26)29-10-14(27)23-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,23,27).
What are the key properties of 2-[[4-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 423.42 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2746422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).