3-[2-cycloheptyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5-(oxan-4-yl)-1,2-oxazole

C19H25F3N4O2 — CID 167970149

IUPAC3-[2-cycloheptyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5-(oxan-4-yl)-1,2-oxazole
SMILESFC(F)(F)Cc1nc(-c2cc(C3CCOCC3)on2)n(C2CCCCCC2)n1
InChIInChI=1S/C19H25F3N4O2/c20-19(21,22)12-17-23-18(26(24-17)14-5-3-1-2-4-6-14)15-11-16(28-25-15)13-7-9-27-10-8-13/h11,13-14H,1-10,12H2
InChIKeyRVWFQMYIHHWMDE-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.83
Rot. Bonds4

About 3-[2-cycloheptyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5-(oxan-4-yl)-1,2-oxazole

3-[2-cycloheptyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5-(oxan-4-yl)-1,2-oxazole (PubChem CID 167970149) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[2-cycloheptyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5-(oxan-4-yl)-1,2-oxazole.

Molecular Properties

Compound Name3-[2-cycloheptyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5-(oxan-4-yl)-1,2-oxazole
PubChem CID167970149
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Name3-[2-cycloheptyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5-(oxan-4-yl)-1,2-oxazole
SMILESFC(F)(F)Cc1nc(-c2cc(C3CCOCC3)on2)n(C2CCCCCC2)n1
InChIInChI=1S/C19H25F3N4O2/c20-19(21,22)12-17-23-18(26(24-17)14-5-3-1-2-4-6-14)15-11-16(28-25-15)13-7-9-27-10-8-13/h11,13-14H,1-10,12H2
InChIKeyRVWFQMYIHHWMDE-UHFFFAOYSA-N
XLogP4.83
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cycloheptyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5-(oxan-4-yl)-1,2-oxazole?
The IUPAC name of 3-[2-cycloheptyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5-(oxan-4-yl)-1,2-oxazole (CID 167970149) is 3-[2-cycloheptyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5-(oxan-4-yl)-1,2-oxazole.
What is the SMILES notation for 3-[2-cycloheptyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5-(oxan-4-yl)-1,2-oxazole?
The canonical SMILES for 3-[2-cycloheptyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5-(oxan-4-yl)-1,2-oxazole is FC(F)(F)Cc1nc(-c2cc(C3CCOCC3)on2)n(C2CCCCCC2)n1.
What is the InChIKey of 3-[2-cycloheptyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5-(oxan-4-yl)-1,2-oxazole?
The InChIKey is RVWFQMYIHHWMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2/c20-19(21,22)12-17-23-18(26(24-17)14-5-3-1-2-4-6-14)15-11-16(28-25-15)13-7-9-27-10-8-13/h11,13-14H,1-10,12H2.
What are the key properties of 3-[2-cycloheptyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5-(oxan-4-yl)-1,2-oxazole?
3-[2-cycloheptyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5-(oxan-4-yl)-1,2-oxazole has a molecular weight of 398.43 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cycloheptyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5-(oxan-4-yl)-1,2-oxazole is sourced from PubChem (CID 167970149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).