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

C12H10ClN5O3 — CID 30864401

IUPAC2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ncn[nH]1
InChIInChI=1S/C12H10ClN5O3/c13-7-1-2-9-8(3-7)18(11(20)5-21-9)4-10(19)16-12-14-6-15-17-12/h1-3,6H,4-5H2,(H2,14,15,16,17,19)
InChIKeyXOGWZOKDISRJDM-UHFFFAOYSA-N
MW307.70 g/mol
LogP0.82
Rot. Bonds3

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

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 30864401) has the molecular formula C12H10ClN5O3 and a molecular weight of 307.70 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID30864401
Molecular FormulaC12H10ClN5O3
Molecular Weight307.70 g/mol
Exact Mass307.05
IUPAC Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ncn[nH]1
InChIInChI=1S/C12H10ClN5O3/c13-7-1-2-9-8(3-7)18(11(20)5-21-9)4-10(19)16-12-14-6-15-17-12/h1-3,6H,4-5H2,(H2,14,15,16,17,19)
InChIKeyXOGWZOKDISRJDM-UHFFFAOYSA-N
XLogP0.82
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 50.82
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-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 30864401) is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide is O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ncn[nH]1.
What is the InChIKey of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is XOGWZOKDISRJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O3/c13-7-1-2-9-8(3-7)18(11(20)5-21-9)4-10(19)16-12-14-6-15-17-12/h1-3,6H,4-5H2,(H2,14,15,16,17,19).
What are the key properties of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide?
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 307.70 g/mol, XLogP of 0.82, 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-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 30864401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).