3-tert-butyl-5-[[4-(2-phenylethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole

C17H21N5O — CID 56709789

IUPAC3-tert-butyl-5-[[4-(2-phenylethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(Cn2cc(CCc3ccccc3)nn2)n1
InChIInChI=1S/C17H21N5O/c1-17(2,3)16-18-15(23-20-16)12-22-11-14(19-21-22)10-9-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3
InChIKeyPOFUTYYMDMHGJO-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.79
Rot. Bonds5

About 3-tert-butyl-5-[[4-(2-phenylethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole

3-tert-butyl-5-[[4-(2-phenylethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 56709789) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-tert-butyl-5-[[4-(2-phenylethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[[4-(2-phenylethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID56709789
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name3-tert-butyl-5-[[4-(2-phenylethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(Cn2cc(CCc3ccccc3)nn2)n1
InChIInChI=1S/C17H21N5O/c1-17(2,3)16-18-15(23-20-16)12-22-11-14(19-21-22)10-9-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3
InChIKeyPOFUTYYMDMHGJO-UHFFFAOYSA-N
XLogP2.79
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[[4-(2-phenylethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[[4-(2-phenylethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole (CID 56709789) is 3-tert-butyl-5-[[4-(2-phenylethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[[4-(2-phenylethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[[4-(2-phenylethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole is CC(C)(C)c1noc(Cn2cc(CCc3ccccc3)nn2)n1.
What is the InChIKey of 3-tert-butyl-5-[[4-(2-phenylethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is POFUTYYMDMHGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-17(2,3)16-18-15(23-20-16)12-22-11-14(19-21-22)10-9-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[[4-(2-phenylethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[[4-(2-phenylethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 311.39 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[[4-(2-phenylethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56709789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).