3-cyclopropyl-5-(oxolan-3-yl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

C16H16F3N3O — CID 50966240

IUPAC3-cyclopropyl-5-(oxolan-3-yl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)c1ccccc1-n1nc(C2CC2)nc1C1CCOC1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)12-3-1-2-4-13(12)22-15(11-7-8-23-9-11)20-14(21-22)10-5-6-10/h1-4,10-11H,5-9H2
InChIKeyRCHBVVASYRFYFS-UHFFFAOYSA-N
MW323.32 g/mol
LogP3.67
Rot. Bonds3

About 3-cyclopropyl-5-(oxolan-3-yl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

3-cyclopropyl-5-(oxolan-3-yl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 50966240) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is 3-cyclopropyl-5-(oxolan-3-yl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-(oxolan-3-yl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID50966240
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name3-cyclopropyl-5-(oxolan-3-yl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)c1ccccc1-n1nc(C2CC2)nc1C1CCOC1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)12-3-1-2-4-13(12)22-15(11-7-8-23-9-11)20-14(21-22)10-5-6-10/h1-4,10-11H,5-9H2
InChIKeyRCHBVVASYRFYFS-UHFFFAOYSA-N
XLogP3.67
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(oxolan-3-yl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-(oxolan-3-yl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 50966240) is 3-cyclopropyl-5-(oxolan-3-yl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-(oxolan-3-yl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-(oxolan-3-yl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is FC(F)(F)c1ccccc1-n1nc(C2CC2)nc1C1CCOC1.
What is the InChIKey of 3-cyclopropyl-5-(oxolan-3-yl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is RCHBVVASYRFYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O/c17-16(18,19)12-3-1-2-4-13(12)22-15(11-7-8-23-9-11)20-14(21-22)10-5-6-10/h1-4,10-11H,5-9H2.
What are the key properties of 3-cyclopropyl-5-(oxolan-3-yl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-cyclopropyl-5-(oxolan-3-yl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 323.32 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(oxolan-3-yl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 50966240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).