2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole

C21H20ClF2N5O2 — CID 17022474

IUPAC2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
SMILESFC(F)Oc1ccc(-c2nnc(C34CC5CC(C3)CC(n3cnc(Cl)n3)(C5)C4)o2)cc1
InChIInChI=1S/C21H20ClF2N5O2/c22-18-25-11-29(28-18)21-8-12-5-13(9-21)7-20(6-12,10-21)17-27-26-16(31-17)14-1-3-15(4-2-14)30-19(23)24/h1-4,11-13,19H,5-10H2
InChIKeyKYPJAGKFLNZFSU-UHFFFAOYSA-N
MW447.87 g/mol
LogP4.83
Rot. Bonds5

About 2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole

2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole (PubChem CID 17022474) has the molecular formula C21H20ClF2N5O2 and a molecular weight of 447.87 g/mol. Its IUPAC name is 2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
PubChem CID17022474
Molecular FormulaC21H20ClF2N5O2
Molecular Weight447.87 g/mol
Exact Mass447.13
IUPAC Name2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
SMILESFC(F)Oc1ccc(-c2nnc(C34CC5CC(C3)CC(n3cnc(Cl)n3)(C5)C4)o2)cc1
InChIInChI=1S/C21H20ClF2N5O2/c22-18-25-11-29(28-18)21-8-12-5-13(9-21)7-20(6-12,10-21)17-27-26-16(31-17)14-1-3-15(4-2-14)30-19(23)24/h1-4,11-13,19H,5-10H2
InChIKeyKYPJAGKFLNZFSU-UHFFFAOYSA-N
XLogP4.83
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.87
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole (CID 17022474) is 2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole is FC(F)Oc1ccc(-c2nnc(C34CC5CC(C3)CC(n3cnc(Cl)n3)(C5)C4)o2)cc1.
What is the InChIKey of 2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
The InChIKey is KYPJAGKFLNZFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O2/c22-18-25-11-29(28-18)21-8-12-5-13(9-21)7-20(6-12,10-21)17-27-26-16(31-17)14-1-3-15(4-2-14)30-19(23)24/h1-4,11-13,19H,5-10H2.
What are the key properties of 2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole has a molecular weight of 447.87 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 17022474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).