1-methyl-3-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea

C17H21N7O2 — CID 125435106

About 1-methyl-3-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea

1-methyl-3-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 125435106) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 1-methyl-3-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-methyl-3-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
• PubChem CID: 125435106
• Molecular Formula: C17H21N7O2
• Molecular Weight: 355.40 g/mol
• Exact Mass: 355.18
• IUPAC Name: 1-methyl-3-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
• SMILES: Cc1cccc(-c2noc([C@H](C)NC(=O)N(C)Cc3nncn3C)n2)c1
• InChI: InChI=1S/C17H21N7O2/c1-11-6-5-7-13(8-11)15-20-16(26-22-15)12(2)19-17(25)23(3)9-14-21-18-10-24(14)4/h5-8,10,12H,9H2,1-4H3,(H,19,25)/t12-/m0/s1
• InChIKey: VQUQXFXFPPXBEP-LBPRGKRZSA-N
• XLogP: 2.08
• TPSA: 101.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.40
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea?

The IUPAC name of 1-methyl-3-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 125435106) is 1-methyl-3-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea.

What is the SMILES notation for 1-methyl-3-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea?

The canonical SMILES for 1-methyl-3-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea is Cc1cccc(-c2noc([C@H](C)NC(=O)N(C)Cc3nncn3C)n2)c1.

What is the InChIKey of 1-methyl-3-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea?

The InChIKey is VQUQXFXFPPXBEP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-11-6-5-7-13(8-11)15-20-16(26-22-15)12(2)19-17(25)23(3)9-14-21-18-10-24(14)4/h5-8,10,12H,9H2,1-4H3,(H,19,25)/t12-/m0/s1.

What are the key properties of 1-methyl-3-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea?

1-methyl-3-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 355.40 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 125435106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).