3-(2-hydroxyethyl)-4a-methyl-6-[4-(trifluoromethoxy)phenyl]-5H-1,2,3-benzotriazin-4-one

C17H16F3N3O3 — CID 162567218

IUPAC3-(2-hydroxyethyl)-4a-methyl-6-[4-(trifluoromethoxy)phenyl]-5H-1,2,3-benzotriazin-4-one
SMILESCC12CC(c3ccc(OC(F)(F)F)cc3)=CC=C1N=NN(CCO)C2=O
InChIInChI=1S/C17H16F3N3O3/c1-16-10-12(11-2-5-13(6-3-11)26-17(18,19)20)4-7-14(16)21-22-23(8-9-24)15(16)25/h2-7,24H,8-10H2,1H3
InChIKeyKKAXFIXYXNWEBD-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.46
Rot. Bonds4

About 3-(2-hydroxyethyl)-4a-methyl-6-[4-(trifluoromethoxy)phenyl]-5H-1,2,3-benzotriazin-4-one

3-(2-hydroxyethyl)-4a-methyl-6-[4-(trifluoromethoxy)phenyl]-5H-1,2,3-benzotriazin-4-one (PubChem CID 162567218) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-4a-methyl-6-[4-(trifluoromethoxy)phenyl]-5H-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-4a-methyl-6-[4-(trifluoromethoxy)phenyl]-5H-1,2,3-benzotriazin-4-one
PubChem CID162567218
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name3-(2-hydroxyethyl)-4a-methyl-6-[4-(trifluoromethoxy)phenyl]-5H-1,2,3-benzotriazin-4-one
SMILESCC12CC(c3ccc(OC(F)(F)F)cc3)=CC=C1N=NN(CCO)C2=O
InChIInChI=1S/C17H16F3N3O3/c1-16-10-12(11-2-5-13(6-3-11)26-17(18,19)20)4-7-14(16)21-22-23(8-9-24)15(16)25/h2-7,24H,8-10H2,1H3
InChIKeyKKAXFIXYXNWEBD-UHFFFAOYSA-N
XLogP3.46
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-one
CID 142618374
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CID 69036501
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
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1,3-dimethyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 138055408
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CID 54756999
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CID 116628785
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CID 19436313
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CID 49089770
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CID 171973865
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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-4a-methyl-6-[4-(trifluoromethoxy)phenyl]-5H-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(2-hydroxyethyl)-4a-methyl-6-[4-(trifluoromethoxy)phenyl]-5H-1,2,3-benzotriazin-4-one (CID 162567218) is 3-(2-hydroxyethyl)-4a-methyl-6-[4-(trifluoromethoxy)phenyl]-5H-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-4a-methyl-6-[4-(trifluoromethoxy)phenyl]-5H-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(2-hydroxyethyl)-4a-methyl-6-[4-(trifluoromethoxy)phenyl]-5H-1,2,3-benzotriazin-4-one is CC12CC(c3ccc(OC(F)(F)F)cc3)=CC=C1N=NN(CCO)C2=O.
What is the InChIKey of 3-(2-hydroxyethyl)-4a-methyl-6-[4-(trifluoromethoxy)phenyl]-5H-1,2,3-benzotriazin-4-one?
The InChIKey is KKAXFIXYXNWEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-16-10-12(11-2-5-13(6-3-11)26-17(18,19)20)4-7-14(16)21-22-23(8-9-24)15(16)25/h2-7,24H,8-10H2,1H3.
What are the key properties of 3-(2-hydroxyethyl)-4a-methyl-6-[4-(trifluoromethoxy)phenyl]-5H-1,2,3-benzotriazin-4-one?
3-(2-hydroxyethyl)-4a-methyl-6-[4-(trifluoromethoxy)phenyl]-5H-1,2,3-benzotriazin-4-one has a molecular weight of 367.33 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-4a-methyl-6-[4-(trifluoromethoxy)phenyl]-5H-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 162567218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).