5-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole

C19H13F3N4O2S — CID 31531733

IUPAC5-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(CSc3nc(C(F)(F)F)nc4ccccc34)no2)cc1
InChIInChI=1S/C19H13F3N4O2S/c1-27-12-8-6-11(7-9-12)16-24-15(26-28-16)10-29-17-13-4-2-3-5-14(13)23-18(25-17)19(20,21)22/h2-9H,10H2,1H3
InChIKeyZZOLFSUXLQCPPX-UHFFFAOYSA-N
MW418.40 g/mol
LogP5.00
Rot. Bonds5

About 5-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole

5-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 31531733) has the molecular formula C19H13F3N4O2S and a molecular weight of 418.40 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID31531733
Molecular FormulaC19H13F3N4O2S
Molecular Weight418.40 g/mol
Exact Mass418.07
IUPAC Name5-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(CSc3nc(C(F)(F)F)nc4ccccc34)no2)cc1
InChIInChI=1S/C19H13F3N4O2S/c1-27-12-8-6-11(7-9-12)16-24-15(26-28-16)10-29-17-13-4-2-3-5-14(13)23-18(25-17)19(20,21)22/h2-9H,10H2,1H3
InChIKeyZZOLFSUXLQCPPX-UHFFFAOYSA-N
XLogP5.00
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-(4-methoxyphenyl)-3-(quinolin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 30777405
5-(4-methoxyphenyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31531671
2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetonitrile
CID 60545263
5-(4-methylphenyl)-3-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24667024
3-[(4-ethoxyphenyl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 55553266
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 154794042
5-(4-methoxyphenyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 31530857
3-[(4-methoxyphenoxy)methyl]-5-phenyl-1,2,4-oxadiazole
CID 42692255
2-[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid
CID 21003786
3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 130536091
ethane;3-ethyl-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 143067916
3-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
CID 43047156

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 31531733) is 5-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole is COc1ccc(-c2nc(CSc3nc(C(F)(F)F)nc4ccccc34)no2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is ZZOLFSUXLQCPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2S/c1-27-12-8-6-11(7-9-12)16-24-15(26-28-16)10-29-17-13-4-2-3-5-14(13)23-18(25-17)19(20,21)22/h2-9H,10H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole?
5-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 418.40 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 31531733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).