N-[(4-fluorophenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C20H22FN5OS — CID 46646617

About N-[(4-fluorophenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-[(4-fluorophenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 46646617) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• PubChem CID: 46646617
• Molecular Formula: C20H22FN5OS
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.15
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• SMILES: CCCn1c(SC(C)C(=O)NCc2ccc(F)cc2)nnc1-c1ccncc1
• InChI: InChI=1S/C20H22FN5OS/c1-3-12-26-18(16-8-10-22-11-9-16)24-25-20(26)28-14(2)19(27)23-13-15-4-6-17(21)7-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,23,27)
• InChIKey: BORGURYYRPSVAW-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 46646617) is N-[(4-fluorophenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCCn1c(SC(C)C(=O)NCc2ccc(F)cc2)nnc1-c1ccncc1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The InChIKey is BORGURYYRPSVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-3-12-26-18(16-8-10-22-11-9-16)24-25-20(26)28-14(2)19(27)23-13-15-4-6-17(21)7-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,23,27).

What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

N-[(4-fluorophenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 399.50 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 46646617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).