N-[(4-fluorophenyl)methyl]-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C17H18FN5O2S — CID 136637121

About N-[(4-fluorophenyl)methyl]-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

N-[(4-fluorophenyl)methyl]-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 136637121) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• PubChem CID: 136637121
• Molecular Formula: C17H18FN5O2S
• Molecular Weight: 375.43 g/mol
• Exact Mass: 375.12
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• SMILES: CC(C)c1cc(=O)[nH]c2nnc(SCC(=O)NCc3ccc(F)cc3)n12
• InChI: InChI=1S/C17H18FN5O2S/c1-10(2)13-7-14(24)20-16-21-22-17(23(13)16)26-9-15(25)19-8-11-3-5-12(18)6-4-11/h3-7,10H,8-9H2,1-2H3,(H,19,25)(H,20,21,24)
• InChIKey: PKGBWOCOAGUTHY-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.43
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 136637121) is N-[(4-fluorophenyl)methyl]-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is CC(C)c1cc(=O)[nH]c2nnc(SCC(=O)NCc3ccc(F)cc3)n12.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The InChIKey is PKGBWOCOAGUTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2S/c1-10(2)13-7-14(24)20-16-21-22-17(23(13)16)26-9-15(25)19-8-11-3-5-12(18)6-4-11/h3-7,10H,8-9H2,1-2H3,(H,19,25)(H,20,21,24).

What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

N-[(4-fluorophenyl)methyl]-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 375.43 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 136637121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).