2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide

C25H18N6O2S — CID 1290769

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide
SMILESCc1nn2c(-c3cccc(NC(=O)CSc4nc5ccccc5o4)c3)nnc2c2ccccc12
InChIInChI=1S/C25H18N6O2S/c1-15-18-9-2-3-10-19(18)24-29-28-23(31(24)30-15)16-7-6-8-17(13-16)26-22(32)14-34-25-27-20-11-4-5-12-21(20)33-25/h2-13H,14H2,1H3,(H,26,32)
InChIKeyOLXUQWZCDHHQQV-UHFFFAOYSA-N
MW466.53 g/mol
LogP5.12
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide (PubChem CID 1290769) has the molecular formula C25H18N6O2S and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide
PubChem CID1290769
Molecular FormulaC25H18N6O2S
Molecular Weight466.53 g/mol
Exact Mass466.12
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide
SMILESCc1nn2c(-c3cccc(NC(=O)CSc4nc5ccccc5o4)c3)nnc2c2ccccc12
InChIInChI=1S/C25H18N6O2S/c1-15-18-9-2-3-10-19(18)24-29-28-23(31(24)30-15)16-7-6-8-17(13-16)26-22(32)14-34-25-27-20-11-4-5-12-21(20)33-25/h2-13H,14H2,1H3,(H,26,32)
InChIKeyOLXUQWZCDHHQQV-UHFFFAOYSA-N
XLogP5.12
TPSA98.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide (CID 1290769) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide is Cc1nn2c(-c3cccc(NC(=O)CSc4nc5ccccc5o4)c3)nnc2c2ccccc12.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide?
The InChIKey is OLXUQWZCDHHQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O2S/c1-15-18-9-2-3-10-19(18)24-29-28-23(31(24)30-15)16-7-6-8-17(13-16)26-22(32)14-34-25-27-20-11-4-5-12-21(20)33-25/h2-13H,14H2,1H3,(H,26,32).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide has a molecular weight of 466.53 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide is sourced from PubChem (CID 1290769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).