2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide

C18H15N7O2S — CID 46397017

About 2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide

2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 46397017) has the molecular formula C18H15N7O2S and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
• PubChem CID: 46397017
• Molecular Formula: C18H15N7O2S
• Molecular Weight: 393.43 g/mol
• Exact Mass: 393.10
• IUPAC Name: 2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
• SMILES: O=C(CSc1nc2ccccc2c(=O)n1Cc1cccnc1)Nc1ncn[nH]1
• InChI: InChI=1S/C18H15N7O2S/c26-15(23-17-20-11-21-24-17)10-28-18-22-14-6-2-1-5-13(14)16(27)25(18)9-12-4-3-7-19-8-12/h1-8,11H,9-10H2,(H2,20,21,23,24,26)
• InChIKey: IKJJNCUJYAOHQY-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.43
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 46397017) is 2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide.

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

The canonical SMILES for 2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide is O=C(CSc1nc2ccccc2c(=O)n1Cc1cccnc1)Nc1ncn[nH]1.

What is the InChIKey of 2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?

The InChIKey is IKJJNCUJYAOHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O2S/c26-15(23-17-20-11-21-24-17)10-28-18-22-14-6-2-1-5-13(14)16(27)25(18)9-12-4-3-7-19-8-12/h1-8,11H,9-10H2,(H2,20,21,23,24,26).

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

2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 393.43 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 46397017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).