N-[(1S)-1-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide

C20H24N4O2S — CID 9325831

About N-[(1S)-1-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide

N-[(1S)-1-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide (PubChem CID 9325831) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
• PubChem CID: 9325831
• Molecular Formula: C20H24N4O2S
• Molecular Weight: 384.51 g/mol
• Exact Mass: 384.16
• IUPAC Name: N-[(1S)-1-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1
• InChI: InChI=1S/C20H24N4O2S/c1-12(21-13(2)25)14-3-5-15(6-4-14)18(26)11-27-20-23-22-19(16-7-8-16)24(20)17-9-10-17/h3-6,12,16-17H,7-11H2,1-2H3,(H,21,25)/t12-/m0/s1
• InChIKey: VDVPKRQQGKEMJB-LBPRGKRZSA-N
• XLogP: 3.66
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.51
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide (CID 9325831) is N-[(1S)-1-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-1-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1.

What is the InChIKey of N-[(1S)-1-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide?

The InChIKey is VDVPKRQQGKEMJB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-12(21-13(2)25)14-3-5-15(6-4-14)18(26)11-27-20-23-22-19(16-7-8-16)24(20)17-9-10-17/h3-6,12,16-17H,7-11H2,1-2H3,(H,21,25)/t12-/m0/s1.

What are the key properties of N-[(1S)-1-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide?

N-[(1S)-1-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide has a molecular weight of 384.51 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 9325831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).