2-(4-acetamidotriazol-2-yl)-N-(1,3-benzoxazol-5-yl)acetamide

C13H12N6O3 — CID 112525520

IUPAC2-(4-acetamidotriazol-2-yl)-N-(1,3-benzoxazol-5-yl)acetamide
SMILESCC(=O)Nc1cnn(CC(=O)Nc2ccc3ocnc3c2)n1
InChIInChI=1S/C13H12N6O3/c1-8(20)16-12-5-15-19(18-12)6-13(21)17-9-2-3-11-10(4-9)14-7-22-11/h2-5,7H,6H2,1H3,(H,17,21)(H,16,18,20)
InChIKeyXGNILAYWRDMUIJ-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.02
Rot. Bonds4

About 2-(4-acetamidotriazol-2-yl)-N-(1,3-benzoxazol-5-yl)acetamide

2-(4-acetamidotriazol-2-yl)-N-(1,3-benzoxazol-5-yl)acetamide (PubChem CID 112525520) has the molecular formula C13H12N6O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-(4-acetamidotriazol-2-yl)-N-(1,3-benzoxazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(4-acetamidotriazol-2-yl)-N-(1,3-benzoxazol-5-yl)acetamide
PubChem CID112525520
Molecular FormulaC13H12N6O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Name2-(4-acetamidotriazol-2-yl)-N-(1,3-benzoxazol-5-yl)acetamide
SMILESCC(=O)Nc1cnn(CC(=O)Nc2ccc3ocnc3c2)n1
InChIInChI=1S/C13H12N6O3/c1-8(20)16-12-5-15-19(18-12)6-13(21)17-9-2-3-11-10(4-9)14-7-22-11/h2-5,7H,6H2,1H3,(H,17,21)(H,16,18,20)
InChIKeyXGNILAYWRDMUIJ-UHFFFAOYSA-N
XLogP1.02
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidotriazol-2-yl)-N-(1,3-benzoxazol-5-yl)acetamide?
The IUPAC name of 2-(4-acetamidotriazol-2-yl)-N-(1,3-benzoxazol-5-yl)acetamide (CID 112525520) is 2-(4-acetamidotriazol-2-yl)-N-(1,3-benzoxazol-5-yl)acetamide.
What is the SMILES notation for 2-(4-acetamidotriazol-2-yl)-N-(1,3-benzoxazol-5-yl)acetamide?
The canonical SMILES for 2-(4-acetamidotriazol-2-yl)-N-(1,3-benzoxazol-5-yl)acetamide is CC(=O)Nc1cnn(CC(=O)Nc2ccc3ocnc3c2)n1.
What is the InChIKey of 2-(4-acetamidotriazol-2-yl)-N-(1,3-benzoxazol-5-yl)acetamide?
The InChIKey is XGNILAYWRDMUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O3/c1-8(20)16-12-5-15-19(18-12)6-13(21)17-9-2-3-11-10(4-9)14-7-22-11/h2-5,7H,6H2,1H3,(H,17,21)(H,16,18,20).
What are the key properties of 2-(4-acetamidotriazol-2-yl)-N-(1,3-benzoxazol-5-yl)acetamide?
2-(4-acetamidotriazol-2-yl)-N-(1,3-benzoxazol-5-yl)acetamide has a molecular weight of 300.28 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidotriazol-2-yl)-N-(1,3-benzoxazol-5-yl)acetamide is sourced from PubChem (CID 112525520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).