5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

C12H11N5O — CID 62944633

IUPAC5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESc1ccc(CCc2nc(-c3ncn[nH]3)no2)cc1
InChIInChI=1S/C12H11N5O/c1-2-4-9(5-3-1)6-7-10-15-12(17-18-10)11-13-8-14-16-11/h1-5,8H,6-7H2,(H,13,14,16)
InChIKeyVMFBXDNWJDBYGK-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.64
Rot. Bonds4

About 5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (PubChem CID 62944633) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
PubChem CID62944633
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESc1ccc(CCc2nc(-c3ncn[nH]3)no2)cc1
InChIInChI=1S/C12H11N5O/c1-2-4-9(5-3-1)6-7-10-15-12(17-18-10)11-13-8-14-16-11/h1-5,8H,6-7H2,(H,13,14,16)
InChIKeyVMFBXDNWJDBYGK-UHFFFAOYSA-N
XLogP1.64
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 115340180
3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79201269
5-[(3-fluorophenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62944967
N-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63348232
2-[4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 43665718
N-[(1S)-3,3-dimethyl-1-phenylbutyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 52516909
3-(4-chlorophenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 874863
5-(cycloheptylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 115679991
N-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 60836414
2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 66434416
5-(2-iodophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62945471
5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 55057831

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (CID 62944633) is 5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is c1ccc(CCc2nc(-c3ncn[nH]3)no2)cc1.
What is the InChIKey of 5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is VMFBXDNWJDBYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c1-2-4-9(5-3-1)6-7-10-15-12(17-18-10)11-13-8-14-16-11/h1-5,8H,6-7H2,(H,13,14,16).
What are the key properties of 5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 241.25 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 62944633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).