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

C16H21N5O2S — CID 8722568

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

2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide (PubChem CID 8722568) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 8722568
• Molecular Formula: C16H21N5O2S
• Molecular Weight: 347.44 g/mol
• Exact Mass: 347.14
• IUPAC Name: 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)CSc1nnc(-c2ccncc2)n1C1CC1
• InChI: InChI=1S/C16H21N5O2S/c1-23-10-2-7-18-14(22)11-24-16-20-19-15(21(16)13-3-4-13)12-5-8-17-9-6-12/h5-6,8-9,13H,2-4,7,10-11H2,1H3,(H,18,22)
• InChIKey: QQPPNXBETXFLBL-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.44
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide (CID 8722568) is 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide.

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

The canonical SMILES for 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nnc(-c2ccncc2)n1C1CC1.

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

The InChIKey is QQPPNXBETXFLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-23-10-2-7-18-14(22)11-24-16-20-19-15(21(16)13-3-4-13)12-5-8-17-9-6-12/h5-6,8-9,13H,2-4,7,10-11H2,1H3,(H,18,22).

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

2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide has a molecular weight of 347.44 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 8722568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).