2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]phthalazin-1-one

C19H13F3N4O3 — CID 70974537

IUPAC2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
SMILESCc1nonc1Cn1ncc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1=O
InChIInChI=1S/C19H13F3N4O3/c1-11-17(25-29-24-11)10-26-18(27)16-8-13(2-3-14(16)9-23-26)12-4-6-15(7-5-12)28-19(20,21)22/h2-9H,10H2,1H3
InChIKeyBGIBPTCNKHYWJR-UHFFFAOYSA-N
MW402.33 g/mol
LogP3.70
Rot. Bonds4

About 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]phthalazin-1-one

2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]phthalazin-1-one (PubChem CID 70974537) has the molecular formula C19H13F3N4O3 and a molecular weight of 402.33 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
PubChem CID70974537
Molecular FormulaC19H13F3N4O3
Molecular Weight402.33 g/mol
Exact Mass402.09
IUPAC Name2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
SMILESCc1nonc1Cn1ncc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1=O
InChIInChI=1S/C19H13F3N4O3/c1-11-17(25-29-24-11)10-26-18(27)16-8-13(2-3-14(16)9-23-26)12-4-6-15(7-5-12)28-19(20,21)22/h2-9H,10H2,1H3
InChIKeyBGIBPTCNKHYWJR-UHFFFAOYSA-N
XLogP3.70
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 70975063
3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 89181325
3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118183140
1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid
CID 70974926
2-methyl-6-[4-(trifluoromethoxy)phenyl]-1-benzofuran
CID 155607191
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-but-3-ynyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 89154320
3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 70974631
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
2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 56595984
4-(4-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 3676782
ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
CID 139453528

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The IUPAC name of 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]phthalazin-1-one (CID 70974537) is 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]phthalazin-1-one.
What is the SMILES notation for 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The canonical SMILES for 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]phthalazin-1-one is Cc1nonc1Cn1ncc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1=O.
What is the InChIKey of 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The InChIKey is BGIBPTCNKHYWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O3/c1-11-17(25-29-24-11)10-26-18(27)16-8-13(2-3-14(16)9-23-26)12-4-6-15(7-5-12)28-19(20,21)22/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]phthalazin-1-one has a molecular weight of 402.33 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]phthalazin-1-one is sourced from PubChem (CID 70974537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).