6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one

C16H11ClN4O2 — CID 10215193

IUPAC6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3n[nH]nc3-c3cccc(Cl)c3)cc2N1
InChIInChI=1S/C16H11ClN4O2/c17-11-3-1-2-9(6-11)15-16(20-21-19-15)10-4-5-13-12(7-10)18-14(22)8-23-13/h1-7H,8H2,(H,18,22)(H,19,20,21)
InChIKeySLSUNPWRTNPTFX-UHFFFAOYSA-N
MW326.74 g/mol
LogP3.12
Rot. Bonds2

About 6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 10215193) has the molecular formula C16H11ClN4O2 and a molecular weight of 326.74 g/mol. Its IUPAC name is 6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID10215193
Molecular FormulaC16H11ClN4O2
Molecular Weight326.74 g/mol
Exact Mass326.06
IUPAC Name6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3n[nH]nc3-c3cccc(Cl)c3)cc2N1
InChIInChI=1S/C16H11ClN4O2/c17-11-3-1-2-9(6-11)15-16(20-21-19-15)10-4-5-13-12(7-10)18-14(22)8-23-13/h1-7H,8H2,(H,18,22)(H,19,20,21)
InChIKeySLSUNPWRTNPTFX-UHFFFAOYSA-N
XLogP3.12
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(5-pyridin-2-yl-2H-triazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 10085761
6-[6-(4-chlorophenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 86093145
6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 116968112
6-(2,5-diphenyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 56641613
6-(3-chloro-4-methylquinolin-2-yl)-4H-1,4-benzoxazin-3-one;hydrochloride
CID 42918979
6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one
CID 1472754
6-[(2,6-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075638
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one
CID 1472682
3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride
CID 82371348
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 10215193) is 6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3n[nH]nc3-c3cccc(Cl)c3)cc2N1.
What is the InChIKey of 6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is SLSUNPWRTNPTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O2/c17-11-3-1-2-9(6-11)15-16(20-21-19-15)10-4-5-13-12(7-10)18-14(22)8-23-13/h1-7H,8H2,(H,18,22)(H,19,20,21).
What are the key properties of 6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 326.74 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10215193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).