2-(4-fluorophenyl)sulfanyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide

C15H13FN4OS2 — CID 122245943

IUPAC2-(4-fluorophenyl)sulfanyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide
SMILESO=C(CSc1ccc(F)cc1)NCc1cn(-c2ccsc2)nn1
InChIInChI=1S/C15H13FN4OS2/c16-11-1-3-14(4-2-11)23-10-15(21)17-7-12-8-20(19-18-12)13-5-6-22-9-13/h1-6,8-9H,7,10H2,(H,17,21)
InChIKeyJCMJLVWWUGGQMK-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.88
Rot. Bonds6

About 2-(4-fluorophenyl)sulfanyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide

2-(4-fluorophenyl)sulfanyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide (PubChem CID 122245943) has the molecular formula C15H13FN4OS2 and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide
PubChem CID122245943
Molecular FormulaC15H13FN4OS2
Molecular Weight348.43 g/mol
Exact Mass348.05
IUPAC Name2-(4-fluorophenyl)sulfanyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide
SMILESO=C(CSc1ccc(F)cc1)NCc1cn(-c2ccsc2)nn1
InChIInChI=1S/C15H13FN4OS2/c16-11-1-3-14(4-2-11)23-10-15(21)17-7-12-8-20(19-18-12)13-5-6-22-9-13/h1-6,8-9H,7,10H2,(H,17,21)
InChIKeyJCMJLVWWUGGQMK-UHFFFAOYSA-N
XLogP2.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide (CID 122245943) is 2-(4-fluorophenyl)sulfanyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide is O=C(CSc1ccc(F)cc1)NCc1cn(-c2ccsc2)nn1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide?
The InChIKey is JCMJLVWWUGGQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4OS2/c16-11-1-3-14(4-2-11)23-10-15(21)17-7-12-8-20(19-18-12)13-5-6-22-9-13/h1-6,8-9H,7,10H2,(H,17,21).
What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide?
2-(4-fluorophenyl)sulfanyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide has a molecular weight of 348.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide is sourced from PubChem (CID 122245943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).