N-[1-(4-bromophenyl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H20BrN5OS — CID 46826333

About N-[1-(4-bromophenyl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[1-(4-bromophenyl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 46826333) has the molecular formula C20H20BrN5OS and a molecular weight of 458.39 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(4-bromophenyl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 46826333
• Molecular Formula: C20H20BrN5OS
• Molecular Weight: 458.39 g/mol
• Exact Mass: 457.06
• IUPAC Name: N-[1-(4-bromophenyl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: CC(NC(=O)CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc(Br)cc1
• InChI: InChI=1S/C20H20BrN5OS/c1-13(14-4-6-16(21)7-5-14)23-18(27)12-28-20-25-24-19(26(20)17-8-9-17)15-3-2-10-22-11-15/h2-7,10-11,13,17H,8-9,12H2,1H3,(H,23,27)
• InChIKey: GPXBYLIQXVQWPD-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.39
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 46826333) is N-[1-(4-bromophenyl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(NC(=O)CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc(Br)cc1.

What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is GPXBYLIQXVQWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5OS/c1-13(14-4-6-16(21)7-5-14)23-18(27)12-28-20-25-24-19(26(20)17-8-9-17)15-3-2-10-22-11-15/h2-7,10-11,13,17H,8-9,12H2,1H3,(H,23,27).

What are the key properties of N-[1-(4-bromophenyl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-[1-(4-bromophenyl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 458.39 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-bromophenyl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 46826333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).