2-(4-methylphenyl)-5-[(1S)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,3,4-oxadiazole

C18H22N6O — CID 129461548

IUPAC2-(4-methylphenyl)-5-[(1S)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc([C@H](C)N3CCC[C@H]3Cn3cncn3)o2)cc1
InChIInChI=1S/C18H22N6O/c1-13-5-7-15(8-6-13)18-22-21-17(25-18)14(2)24-9-3-4-16(24)10-23-12-19-11-20-23/h5-8,11-12,14,16H,3-4,9-10H2,1-2H3/t14-,16-/m0/s1
InChIKeyLYPRIJQXVGUYHV-HOCLYGCPSA-N
MW338.42 g/mol
LogP2.86
Rot. Bonds5

About 2-(4-methylphenyl)-5-[(1S)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,3,4-oxadiazole

2-(4-methylphenyl)-5-[(1S)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,3,4-oxadiazole (PubChem CID 129461548) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[(1S)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[(1S)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,3,4-oxadiazole
PubChem CID129461548
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name2-(4-methylphenyl)-5-[(1S)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc([C@H](C)N3CCC[C@H]3Cn3cncn3)o2)cc1
InChIInChI=1S/C18H22N6O/c1-13-5-7-15(8-6-13)18-22-21-17(25-18)14(2)24-9-3-4-16(24)10-23-12-19-11-20-23/h5-8,11-12,14,16H,3-4,9-10H2,1-2H3/t14-,16-/m0/s1
InChIKeyLYPRIJQXVGUYHV-HOCLYGCPSA-N
XLogP2.86
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-methylphenyl)-5-[(1S)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[(1S)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-[(1S)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,3,4-oxadiazole (CID 129461548) is 2-(4-methylphenyl)-5-[(1S)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-[(1S)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-[(1S)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,3,4-oxadiazole is Cc1ccc(-c2nnc([C@H](C)N3CCC[C@H]3Cn3cncn3)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[(1S)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,3,4-oxadiazole?
The InChIKey is LYPRIJQXVGUYHV-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H22N6O/c1-13-5-7-15(8-6-13)18-22-21-17(25-18)14(2)24-9-3-4-16(24)10-23-12-19-11-20-23/h5-8,11-12,14,16H,3-4,9-10H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of 2-(4-methylphenyl)-5-[(1S)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,3,4-oxadiazole?
2-(4-methylphenyl)-5-[(1S)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,3,4-oxadiazole has a molecular weight of 338.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[(1S)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 129461548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).