2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide

C13H9ClF3N5O3 — CID 43061298

IUPAC2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C13H9ClF3N5O3/c14-6-1-2-8-7(3-6)22(10(24)5-25-8)4-9(23)18-12-19-11(20-21-12)13(15,16)17/h1-3H,4-5H2,(H2,18,19,20,21,23)
InChIKeyLQYNIBZVHSRRSX-UHFFFAOYSA-N
MW375.69 g/mol
LogP1.84
Rot. Bonds3

About 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide (PubChem CID 43061298) has the molecular formula C13H9ClF3N5O3 and a molecular weight of 375.69 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
PubChem CID43061298
Molecular FormulaC13H9ClF3N5O3
Molecular Weight375.69 g/mol
Exact Mass375.03
IUPAC Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C13H9ClF3N5O3/c14-6-1-2-8-7(3-6)22(10(24)5-25-8)4-9(23)18-12-19-11(20-21-12)13(15,16)17/h1-3H,4-5H2,(H2,18,19,20,21,23)
InChIKeyLQYNIBZVHSRRSX-UHFFFAOYSA-N
XLogP1.84
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.69
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide (CID 43061298) is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide is O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The InChIKey is LQYNIBZVHSRRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N5O3/c14-6-1-2-8-7(3-6)22(10(24)5-25-8)4-9(23)18-12-19-11(20-21-12)13(15,16)17/h1-3H,4-5H2,(H2,18,19,20,21,23).
What are the key properties of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide has a molecular weight of 375.69 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 43061298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).