1-[(S)-cyclobutyl(phenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea

C20H23N5O — CID 95310450

About 1-[(S)-cyclobutyl(phenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea

1-[(S)-cyclobutyl(phenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea (PubChem CID 95310450) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[(S)-cyclobutyl(phenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[(S)-cyclobutyl(phenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
• PubChem CID: 95310450
• Molecular Formula: C20H23N5O
• Molecular Weight: 349.44 g/mol
• Exact Mass: 349.19
• IUPAC Name: 1-[(S)-cyclobutyl(phenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
• SMILES: O=C(NCCc1nnc2ccccn12)N[C@H](c1ccccc1)C1CCC1
• InChI: InChI=1S/C20H23N5O/c26-20(21-13-12-18-24-23-17-11-4-5-14-25(17)18)22-19(16-9-6-10-16)15-7-2-1-3-8-15/h1-5,7-8,11,14,16,19H,6,9-10,12-13H2,(H2,21,22,26)/t19-/m1/s1
• InChIKey: RCICDWMDJXMJLA-LJQANCHMSA-N
• XLogP: 3.11
• TPSA: 71.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.44
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclobutyl(phenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea?

The IUPAC name of 1-[(S)-cyclobutyl(phenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea (CID 95310450) is 1-[(S)-cyclobutyl(phenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea.

What is the SMILES notation for 1-[(S)-cyclobutyl(phenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea?

The canonical SMILES for 1-[(S)-cyclobutyl(phenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea is O=C(NCCc1nnc2ccccn12)N[C@H](c1ccccc1)C1CCC1.

What is the InChIKey of 1-[(S)-cyclobutyl(phenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea?

The InChIKey is RCICDWMDJXMJLA-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23N5O/c26-20(21-13-12-18-24-23-17-11-4-5-14-25(17)18)22-19(16-9-6-10-16)15-7-2-1-3-8-15/h1-5,7-8,11,14,16,19H,6,9-10,12-13H2,(H2,21,22,26)/t19-/m1/s1.

What are the key properties of 1-[(S)-cyclobutyl(phenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea?

1-[(S)-cyclobutyl(phenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea has a molecular weight of 349.44 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(S)-cyclobutyl(phenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea is sourced from PubChem (CID 95310450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).