2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide

C21H17FN6O3S — CID 2499918

IUPAC2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NC(=O)NCc1ccco1
InChIInChI=1S/C21H17FN6O3S/c22-15-3-5-16(6-4-15)28-19(14-7-9-23-10-8-14)26-27-21(28)32-13-18(29)25-20(30)24-12-17-2-1-11-31-17/h1-11H,12-13H2,(H2,24,25,29,30)
InChIKeyHEDBGTSQVYBAMV-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.18
Rot. Bonds7

About 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide

2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide (PubChem CID 2499918) has the molecular formula C21H17FN6O3S and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
PubChem CID2499918
Molecular FormulaC21H17FN6O3S
Molecular Weight452.47 g/mol
Exact Mass452.11
IUPAC Name2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NC(=O)NCc1ccco1
InChIInChI=1S/C21H17FN6O3S/c22-15-3-5-16(6-4-15)28-19(14-7-9-23-10-8-14)26-27-21(28)32-13-18(29)25-20(30)24-12-17-2-1-11-31-17/h1-11H,12-13H2,(H2,24,25,29,30)
InChIKeyHEDBGTSQVYBAMV-UHFFFAOYSA-N
XLogP3.18
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide (CID 2499918) is 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide is O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NC(=O)NCc1ccco1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
The InChIKey is HEDBGTSQVYBAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O3S/c22-15-3-5-16(6-4-15)28-19(14-7-9-23-10-8-14)26-27-21(28)32-13-18(29)25-20(30)24-12-17-2-1-11-31-17/h1-11H,12-13H2,(H2,24,25,29,30).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide has a molecular weight of 452.47 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide is sourced from PubChem (CID 2499918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).