2-benzyl-5-[5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]-1,3,4-oxadiazole

C20H16F3N5O2 — CID 29140446

IUPAC2-benzyl-5-[5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]-1,3,4-oxadiazole
SMILESCOCc1c(-c2nnc(Cc3ccccc3)o2)nnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N5O2/c1-29-12-16-18(19-26-24-17(30-19)10-13-6-3-2-4-7-13)25-27-28(16)15-9-5-8-14(11-15)20(21,22)23/h2-9,11H,10,12H2,1H3
InChIKeyRKRYZXJNSURFAI-UHFFFAOYSA-N
MW415.38 g/mol
LogP4.07
Rot. Bonds6

About 2-benzyl-5-[5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]-1,3,4-oxadiazole

2-benzyl-5-[5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]-1,3,4-oxadiazole (PubChem CID 29140446) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 2-benzyl-5-[5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzyl-5-[5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]-1,3,4-oxadiazole
PubChem CID29140446
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC Name2-benzyl-5-[5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]-1,3,4-oxadiazole
SMILESCOCc1c(-c2nnc(Cc3ccccc3)o2)nnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N5O2/c1-29-12-16-18(19-26-24-17(30-19)10-13-6-3-2-4-7-13)25-27-28(16)15-9-5-8-14(11-15)20(21,22)23/h2-9,11H,10,12H2,1H3
InChIKeyRKRYZXJNSURFAI-UHFFFAOYSA-N
XLogP4.07
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzyl-5-[5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]-1,3,4-oxadiazole (CID 29140446) is 2-benzyl-5-[5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzyl-5-[5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzyl-5-[5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]-1,3,4-oxadiazole is COCc1c(-c2nnc(Cc3ccccc3)o2)nnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-benzyl-5-[5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]-1,3,4-oxadiazole?
The InChIKey is RKRYZXJNSURFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c1-29-12-16-18(19-26-24-17(30-19)10-13-6-3-2-4-7-13)25-27-28(16)15-9-5-8-14(11-15)20(21,22)23/h2-9,11H,10,12H2,1H3.
What are the key properties of 2-benzyl-5-[5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]-1,3,4-oxadiazole?
2-benzyl-5-[5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]-1,3,4-oxadiazole has a molecular weight of 415.38 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 29140446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).