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

C21H17FN4OS2 — CID 71006689

IUPAC2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nnc(-c2cccs2)n1Cc1ccc(F)cc1)Nc1ccccc1
InChIInChI=1S/C21H17FN4OS2/c22-16-10-8-15(9-11-16)13-26-20(18-7-4-12-28-18)24-25-21(26)29-14-19(27)23-17-5-2-1-3-6-17/h1-12H,13-14H2,(H,23,27)
InChIKeyTYTJCXXZFAJKPO-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.92
Rot. Bonds7

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

2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 71006689) has the molecular formula C21H17FN4OS2 and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID71006689
Molecular FormulaC21H17FN4OS2
Molecular Weight424.53 g/mol
Exact Mass424.08
IUPAC Name2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nnc(-c2cccs2)n1Cc1ccc(F)cc1)Nc1ccccc1
InChIInChI=1S/C21H17FN4OS2/c22-16-10-8-15(9-11-16)13-26-20(18-7-4-12-28-18)24-25-21(26)29-14-19(27)23-17-5-2-1-3-6-17/h1-12H,13-14H2,(H,23,27)
InChIKeyTYTJCXXZFAJKPO-UHFFFAOYSA-N
XLogP4.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 71006689) is 2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is O=C(CSc1nnc(-c2cccs2)n1Cc1ccc(F)cc1)Nc1ccccc1.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is TYTJCXXZFAJKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4OS2/c22-16-10-8-15(9-11-16)13-26-20(18-7-4-12-28-18)24-25-21(26)29-14-19(27)23-17-5-2-1-3-6-17/h1-12H,13-14H2,(H,23,27).
What are the key properties of 2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 424.53 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 71006689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).