5-[5-chloro-2-[[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-1,2-oxazole

C20H14ClF3N4O2 — CID 143921163

IUPAC5-[5-chloro-2-[[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-1,2-oxazole
SMILESCn1c(COc2ccc(Cl)cc2-c2ccno2)nnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H14ClF3N4O2/c1-28-18(26-27-19(28)13-4-2-3-5-15(13)20(22,23)24)11-29-16-7-6-12(21)10-14(16)17-8-9-25-30-17/h2-10H,11H2,1H3
InChIKeyKSMUHWYKIYAMMU-UHFFFAOYSA-N
MW434.81 g/mol
LogP5.39
Rot. Bonds5

About 5-[5-chloro-2-[[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-1,2-oxazole

5-[5-chloro-2-[[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-1,2-oxazole (PubChem CID 143921163) has the molecular formula C20H14ClF3N4O2 and a molecular weight of 434.81 g/mol. Its IUPAC name is 5-[5-chloro-2-[[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[5-chloro-2-[[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-1,2-oxazole
PubChem CID143921163
Molecular FormulaC20H14ClF3N4O2
Molecular Weight434.81 g/mol
Exact Mass434.08
IUPAC Name5-[5-chloro-2-[[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-1,2-oxazole
SMILESCn1c(COc2ccc(Cl)cc2-c2ccno2)nnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H14ClF3N4O2/c1-28-18(26-27-19(28)13-4-2-3-5-15(13)20(22,23)24)11-29-16-7-6-12(21)10-14(16)17-8-9-25-30-17/h2-10H,11H2,1H3
InChIKeyKSMUHWYKIYAMMU-UHFFFAOYSA-N
XLogP5.39
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.81
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-1,2-oxazole?
The IUPAC name of 5-[5-chloro-2-[[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-1,2-oxazole (CID 143921163) is 5-[5-chloro-2-[[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-1,2-oxazole.
What is the SMILES notation for 5-[5-chloro-2-[[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-1,2-oxazole?
The canonical SMILES for 5-[5-chloro-2-[[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-1,2-oxazole is Cn1c(COc2ccc(Cl)cc2-c2ccno2)nnc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 5-[5-chloro-2-[[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-1,2-oxazole?
The InChIKey is KSMUHWYKIYAMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O2/c1-28-18(26-27-19(28)13-4-2-3-5-15(13)20(22,23)24)11-29-16-7-6-12(21)10-14(16)17-8-9-25-30-17/h2-10H,11H2,1H3.
What are the key properties of 5-[5-chloro-2-[[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-1,2-oxazole?
5-[5-chloro-2-[[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-1,2-oxazole has a molecular weight of 434.81 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-1,2-oxazole is sourced from PubChem (CID 143921163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).