6-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-1,3-benzoxazol-2-one

C19H16N4O3S — CID 8852152

About 6-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-1,3-benzoxazol-2-one

6-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-1,3-benzoxazol-2-one (PubChem CID 8852152) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 6-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 6-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-1,3-benzoxazol-2-one
• PubChem CID: 8852152
• Molecular Formula: C19H16N4O3S
• Molecular Weight: 380.43 g/mol
• Exact Mass: 380.09
• IUPAC Name: 6-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-1,3-benzoxazol-2-one
• SMILES: Cc1nnc(SCC(=O)c2ccc3[nH]c(=O)oc3c2)n1Cc1ccccc1
• InChI: InChI=1S/C19H16N4O3S/c1-12-21-22-18(23(12)10-13-5-3-2-4-6-13)27-11-16(24)14-7-8-15-17(9-14)26-19(25)20-15/h2-9H,10-11H2,1H3,(H,20,25)
• InChIKey: VVIZREARFYSFKZ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.43
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-1,3-benzoxazol-2-one?

The IUPAC name of 6-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-1,3-benzoxazol-2-one (CID 8852152) is 6-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 6-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 6-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-1,3-benzoxazol-2-one is Cc1nnc(SCC(=O)c2ccc3[nH]c(=O)oc3c2)n1Cc1ccccc1.

What is the InChIKey of 6-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-1,3-benzoxazol-2-one?

The InChIKey is VVIZREARFYSFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-12-21-22-18(23(12)10-13-5-3-2-4-6-13)27-11-16(24)14-7-8-15-17(9-14)26-19(25)20-15/h2-9H,10-11H2,1H3,(H,20,25).

What are the key properties of 6-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-1,3-benzoxazol-2-one?

6-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 380.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 8852152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).