2-fluoro-N-phenyl-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H19FN4OS2 — CID 71006364

IUPAC2-fluoro-N-phenyl-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(c1ccccc1)n1c(SC(F)C(=O)Nc2ccccc2)nnc1-c1ccsc1
InChIInChI=1S/C22H19FN4OS2/c1-15(16-8-4-2-5-9-16)27-20(17-12-13-29-14-17)25-26-22(27)30-19(23)21(28)24-18-10-6-3-7-11-18/h2-15,19H,1H3,(H,24,28)
InChIKeyYGSGMKFXTPALBO-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.64
Rot. Bonds7

About 2-fluoro-N-phenyl-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-fluoro-N-phenyl-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 71006364) has the molecular formula C22H19FN4OS2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-fluoro-N-phenyl-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-fluoro-N-phenyl-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID71006364
Molecular FormulaC22H19FN4OS2
Molecular Weight438.55 g/mol
Exact Mass438.10
IUPAC Name2-fluoro-N-phenyl-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(c1ccccc1)n1c(SC(F)C(=O)Nc2ccccc2)nnc1-c1ccsc1
InChIInChI=1S/C22H19FN4OS2/c1-15(16-8-4-2-5-9-16)27-20(17-12-13-29-14-17)25-26-22(27)30-19(23)21(28)24-18-10-6-3-7-11-18/h2-15,19H,1H3,(H,24,28)
InChIKeyYGSGMKFXTPALBO-UHFFFAOYSA-N
XLogP5.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-phenyl-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-fluoro-N-phenyl-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 71006364) is 2-fluoro-N-phenyl-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-fluoro-N-phenyl-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-fluoro-N-phenyl-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(c1ccccc1)n1c(SC(F)C(=O)Nc2ccccc2)nnc1-c1ccsc1.
What is the InChIKey of 2-fluoro-N-phenyl-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YGSGMKFXTPALBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS2/c1-15(16-8-4-2-5-9-16)27-20(17-12-13-29-14-17)25-26-22(27)30-19(23)21(28)24-18-10-6-3-7-11-18/h2-15,19H,1H3,(H,24,28).
What are the key properties of 2-fluoro-N-phenyl-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-fluoro-N-phenyl-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 438.55 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-phenyl-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 71006364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).