3,5-dimethyl-4-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]-1,2-oxazole

C14H12F3N5O — CID 8002350

IUPAC3,5-dimethyl-4-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1Cn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H12F3N5O/c1-8-12(9(2)23-20-8)7-22-19-13(18-21-22)10-4-3-5-11(6-10)14(15,16)17/h3-6H,7H2,1-2H3
InChIKeySPKNYWLXQJUOHM-UHFFFAOYSA-N
MW323.28 g/mol
LogP3.01
Rot. Bonds3

About 3,5-dimethyl-4-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]-1,2-oxazole

3,5-dimethyl-4-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]-1,2-oxazole (PubChem CID 8002350) has the molecular formula C14H12F3N5O and a molecular weight of 323.28 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]-1,2-oxazole
PubChem CID8002350
Molecular FormulaC14H12F3N5O
Molecular Weight323.28 g/mol
Exact Mass323.10
IUPAC Name3,5-dimethyl-4-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1Cn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H12F3N5O/c1-8-12(9(2)23-20-8)7-22-19-13(18-21-22)10-4-3-5-11(6-10)14(15,16)17/h3-6H,7H2,1-2H3
InChIKeySPKNYWLXQJUOHM-UHFFFAOYSA-N
XLogP3.01
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]-1,2-oxazole (CID 8002350) is 3,5-dimethyl-4-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]-1,2-oxazole is Cc1noc(C)c1Cn1nnc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3,5-dimethyl-4-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]-1,2-oxazole?
The InChIKey is SPKNYWLXQJUOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O/c1-8-12(9(2)23-20-8)7-22-19-13(18-21-22)10-4-3-5-11(6-10)14(15,16)17/h3-6H,7H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]-1,2-oxazole?
3,5-dimethyl-4-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]-1,2-oxazole has a molecular weight of 323.28 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 8002350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).