3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,2,3-benzotriazin-4-one

C17H11ClN4O2 — CID 17446636

IUPAC3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1Cc1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H11ClN4O2/c18-12-7-5-11(6-8-12)15-9-19-16(24-15)10-22-17(23)13-3-1-2-4-14(13)20-21-22/h1-9H,10H2
InChIKeyLUQNSEFUDHZSAM-UHFFFAOYSA-N
MW338.75 g/mol
LogP3.15
Rot. Bonds3

About 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,2,3-benzotriazin-4-one

3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 17446636) has the molecular formula C17H11ClN4O2 and a molecular weight of 338.75 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID17446636
Molecular FormulaC17H11ClN4O2
Molecular Weight338.75 g/mol
Exact Mass338.06
IUPAC Name3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1Cc1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H11ClN4O2/c18-12-7-5-11(6-8-12)15-9-19-16(24-15)10-22-17(23)13-3-1-2-4-14(13)20-21-22/h1-9H,10H2
InChIKeyLUQNSEFUDHZSAM-UHFFFAOYSA-N
XLogP3.15
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzotriazol-1-ylmethyl)-5-phenyl-1,3-oxazole
CID 8560671
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 4814680
3-[2-(4-chlorophenyl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714491
[1-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]benzimidazol-2-yl]methanol
CID 110879877
7-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 17437890
5-(4-chlorophenyl)-2-[4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]naphthalen-1-yl]-1,3-oxazole
CID 59205808
3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9354090
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinazolin-4-one
CID 9369350
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]phthalazin-1-one
CID 9369120
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-(1,2-oxazol-5-ylmethyl)-1,2,3-benzotriazin-4-one
CID 56810205
1-benzyl-6-chloro-4-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinoxaline-2,3-dione
CID 4786114

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,2,3-benzotriazin-4-one (CID 17446636) is 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1Cc1ncc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is LUQNSEFUDHZSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O2/c18-12-7-5-11(6-8-12)15-9-19-16(24-15)10-22-17(23)13-3-1-2-4-14(13)20-21-22/h1-9H,10H2.
What are the key properties of 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,2,3-benzotriazin-4-one?
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 338.75 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 17446636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).