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

C22H19FN4OS2 — CID 1418198

IUPACN-(4-fluorophenyl)-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccs2)n1CCc1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C22H19FN4OS2/c23-17-8-10-18(11-9-17)24-20(28)15-30-22-26-25-21(19-7-4-14-29-19)27(22)13-12-16-5-2-1-3-6-16/h1-11,14H,12-13,15H2,(H,24,28)
InChIKeyJOEGWYSWPNPPAL-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.12
Rot. Bonds8

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

N-(4-fluorophenyl)-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1418198) has the molecular formula C22H19FN4OS2 and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1418198
Molecular FormulaC22H19FN4OS2
Molecular Weight438.55 g/mol
Exact Mass438.10
IUPAC NameN-(4-fluorophenyl)-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccs2)n1CCc1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C22H19FN4OS2/c23-17-8-10-18(11-9-17)24-20(28)15-30-22-26-25-21(19-7-4-14-29-19)27(22)13-12-16-5-2-1-3-6-16/h1-11,14H,12-13,15H2,(H,24,28)
InChIKeyJOEGWYSWPNPPAL-UHFFFAOYSA-N
XLogP5.12
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1418198) is N-(4-fluorophenyl)-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2cccs2)n1CCc1ccccc1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JOEGWYSWPNPPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS2/c23-17-8-10-18(11-9-17)24-20(28)15-30-22-26-25-21(19-7-4-14-29-19)27(22)13-12-16-5-2-1-3-6-16/h1-11,14H,12-13,15H2,(H,24,28).
What are the key properties of N-(4-fluorophenyl)-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 438.55 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1418198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).