3-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,3-benzotriazin-4-one

C18H19N3O2 — CID 2116108

IUPAC3-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(OCn2nnc3ccccc3c2=O)ccc1C(C)C
InChIInChI=1S/C18H19N3O2/c1-12(2)15-9-8-14(10-13(15)3)23-11-21-18(22)16-6-4-5-7-17(16)19-20-21/h4-10,12H,11H2,1-3H3
InChIKeySHGLVMCHSCNQOF-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.26
Rot. Bonds4

About 3-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,3-benzotriazin-4-one

3-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,3-benzotriazin-4-one (PubChem CID 2116108) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,3-benzotriazin-4-one
PubChem CID2116108
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name3-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(OCn2nnc3ccccc3c2=O)ccc1C(C)C
InChIInChI=1S/C18H19N3O2/c1-12(2)15-9-8-14(10-13(15)3)23-11-21-18(22)16-6-4-5-7-17(16)19-20-21/h4-10,12H,11H2,1-3H3
InChIKeySHGLVMCHSCNQOF-UHFFFAOYSA-N
XLogP3.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(phenoxymethyl)-1,2,3-benzotriazin-4-one
CID 5300896
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
CID 8011231
3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one
CID 2714405
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
CID 866910
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one
CID 17452608
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7804023
3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one
CID 26003668
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one
CID 51283446
3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one
CID 66223426

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,3-benzotriazin-4-one (CID 2116108) is 3-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,3-benzotriazin-4-one is Cc1cc(OCn2nnc3ccccc3c2=O)ccc1C(C)C.
What is the InChIKey of 3-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is SHGLVMCHSCNQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-12(2)15-9-8-14(10-13(15)3)23-11-21-18(22)16-6-4-5-7-17(16)19-20-21/h4-10,12H,11H2,1-3H3.
What are the key properties of 3-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,3-benzotriazin-4-one?
3-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 309.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2116108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).