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

C19H23N5O3S — CID 8959779

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

N-[3-acetamido-4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide (PubChem CID 8959779) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[3-acetamido-4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-acetamido-4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
• PubChem CID: 8959779
• Molecular Formula: C19H23N5O3S
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.15
• IUPAC Name: N-[3-acetamido-4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
• SMILES: CCn1c(SCC(=O)c2ccc(NC(C)=O)cc2NC(C)=O)nnc1C1CC1
• InChI: InChI=1S/C19H23N5O3S/c1-4-24-18(13-5-6-13)22-23-19(24)28-10-17(27)15-8-7-14(20-11(2)25)9-16(15)21-12(3)26/h7-9,13H,4-6,10H2,1-3H3,(H,20,25)(H,21,26)
• InChIKey: HQSDARFXSBZREP-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-acetamido-4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide (CID 8959779) is N-[3-acetamido-4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide.

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

The canonical SMILES for N-[3-acetamido-4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide is CCn1c(SCC(=O)c2ccc(NC(C)=O)cc2NC(C)=O)nnc1C1CC1.

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

The InChIKey is HQSDARFXSBZREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-4-24-18(13-5-6-13)22-23-19(24)28-10-17(27)15-8-7-14(20-11(2)25)9-16(15)21-12(3)26/h7-9,13H,4-6,10H2,1-3H3,(H,20,25)(H,21,26).

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

N-[3-acetamido-4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide has a molecular weight of 401.49 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-acetamido-4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide is sourced from PubChem (CID 8959779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).