4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

C20H18N6O2S — CID 8722591

About 4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 8722591) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

• Compound Name: 4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
• PubChem CID: 8722591
• Molecular Formula: C20H18N6O2S
• Molecular Weight: 406.47 g/mol
• Exact Mass: 406.12
• IUPAC Name: 4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
• SMILES: O=C1CN(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c2ccccc2N1
• InChI: InChI=1S/C20H18N6O2S/c27-17-11-25(16-4-2-1-3-15(16)22-17)18(28)12-29-20-24-23-19(26(20)14-5-6-14)13-7-9-21-10-8-13/h1-4,7-10,14H,5-6,11-12H2,(H,22,27)
• InChIKey: GGCZNNYDYIAKRA-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.47
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?

The IUPAC name of 4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 8722591) is 4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.

What is the SMILES notation for 4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?

The canonical SMILES for 4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c2ccccc2N1.

What is the InChIKey of 4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?

The InChIKey is GGCZNNYDYIAKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c27-17-11-25(16-4-2-1-3-15(16)22-17)18(28)12-29-20-24-23-19(26(20)14-5-6-14)13-7-9-21-10-8-13/h1-4,7-10,14H,5-6,11-12H2,(H,22,27).

What are the key properties of 4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?

4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 406.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 8722591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).