1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid

C19H14F3N3O4 — CID 70974926

IUPAC1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Cn2nnc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3c2=O)CC1
InChIInChI=1S/C19H14F3N3O4/c20-19(21,22)29-13-4-1-11(2-5-13)12-3-6-15-14(9-12)16(26)25(24-23-15)10-18(7-8-18)17(27)28/h1-6,9H,7-8,10H2,(H,27,28)
InChIKeyQNQLNPWNWUGOTO-UHFFFAOYSA-N
MW405.33 g/mol
LogP3.22
Rot. Bonds5

About 1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid

1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 70974926) has the molecular formula C19H14F3N3O4 and a molecular weight of 405.33 g/mol. Its IUPAC name is 1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID70974926
Molecular FormulaC19H14F3N3O4
Molecular Weight405.33 g/mol
Exact Mass405.09
IUPAC Name1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Cn2nnc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3c2=O)CC1
InChIInChI=1S/C19H14F3N3O4/c20-19(21,22)29-13-4-1-11(2-5-13)12-3-6-15-14(9-12)16(26)25(24-23-15)10-18(7-8-18)17(27)28/h1-6,9H,7-8,10H2,(H,27,28)
InChIKeyQNQLNPWNWUGOTO-UHFFFAOYSA-N
XLogP3.22
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

3-but-3-ynyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 89154320
3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 89181325
3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 70974631
3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 70975063
tert-butyl 4-[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]piperidine-1-carboxylate
CID 70974610
2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 121349600
4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid
CID 56959158
3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole;bis(3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one);ethane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one
CID 159859534
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 38034792
3-[1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 70974714
3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one
CID 70974548
6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide
CID 4909778

Frequently Asked Questions

What is the IUPAC name of 1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid (CID 70974926) is 1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(Cn2nnc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3c2=O)CC1.
What is the InChIKey of 1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is QNQLNPWNWUGOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O4/c20-19(21,22)29-13-4-1-11(2-5-13)12-3-6-15-14(9-12)16(26)25(24-23-15)10-18(7-8-18)17(27)28/h1-6,9H,7-8,10H2,(H,27,28).
What are the key properties of 1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 405.33 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70974926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).