1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C15H18N6O — CID 95133756

About 1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 95133756) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
• PubChem CID: 95133756
• Molecular Formula: C15H18N6O
• Molecular Weight: 298.35 g/mol
• Exact Mass: 298.15
• IUPAC Name: 1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
• SMILES: C[C@H](NC(=O)N[C@H](C)c1ccc(C#N)cc1)c1nncn1C
• InChI: InChI=1S/C15H18N6O/c1-10(13-6-4-12(8-16)5-7-13)18-15(22)19-11(2)14-20-17-9-21(14)3/h4-7,9-11H,1-3H3,(H2,18,19,22)/t10-,11+/m1/s1
• InChIKey: WPGUEOYZKMGSPO-MNOVXSKESA-N
• XLogP: 1.81
• TPSA: 95.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.35
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 95133756) is 1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

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

The canonical SMILES for 1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is C[C@H](NC(=O)N[C@H](C)c1ccc(C#N)cc1)c1nncn1C.

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

The InChIKey is WPGUEOYZKMGSPO-MNOVXSKESA-N. The full InChI is InChI=1S/C15H18N6O/c1-10(13-6-4-12(8-16)5-7-13)18-15(22)19-11(2)14-20-17-9-21(14)3/h4-7,9-11H,1-3H3,(H2,18,19,22)/t10-,11+/m1/s1.

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

1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 298.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 95133756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).