5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methoxyphenyl)-1,2-oxazole

C21H19N5O2S — CID 24671058

About 5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methoxyphenyl)-1,2-oxazole

5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methoxyphenyl)-1,2-oxazole (PubChem CID 24671058) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methoxyphenyl)-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methoxyphenyl)-1,2-oxazole
• PubChem CID: 24671058
• Molecular Formula: C21H19N5O2S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.13
• IUPAC Name: 5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methoxyphenyl)-1,2-oxazole
• SMILES: COc1ccccc1-c1cc(CSc2nnc(-c3cccnc3)n2C2CC2)on1
• InChI: InChI=1S/C21H19N5O2S/c1-27-19-7-3-2-6-17(19)18-11-16(28-25-18)13-29-21-24-23-20(26(21)15-8-9-15)14-5-4-10-22-12-14/h2-7,10-12,15H,8-9,13H2,1H3
• InChIKey: ZRVGXLBNEONMOA-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 78.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methoxyphenyl)-1,2-oxazole?

The IUPAC name of 5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methoxyphenyl)-1,2-oxazole (CID 24671058) is 5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methoxyphenyl)-1,2-oxazole.

What is the SMILES notation for 5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methoxyphenyl)-1,2-oxazole?

The canonical SMILES for 5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methoxyphenyl)-1,2-oxazole is COc1ccccc1-c1cc(CSc2nnc(-c3cccnc3)n2C2CC2)on1.

What is the InChIKey of 5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methoxyphenyl)-1,2-oxazole?

The InChIKey is ZRVGXLBNEONMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-27-19-7-3-2-6-17(19)18-11-16(28-25-18)13-29-21-24-23-20(26(21)15-8-9-15)14-5-4-10-22-12-14/h2-7,10-12,15H,8-9,13H2,1H3.

What are the key properties of 5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methoxyphenyl)-1,2-oxazole?

5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methoxyphenyl)-1,2-oxazole has a molecular weight of 405.48 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 24671058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).