1-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(Z)-3-phenylprop-2-enyl]urea

C20H23N5O — CID 97359222

About 1-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(Z)-3-phenylprop-2-enyl]urea

1-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(Z)-3-phenylprop-2-enyl]urea (PubChem CID 97359222) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(Z)-3-phenylprop-2-enyl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(Z)-3-phenylprop-2-enyl]urea
• PubChem CID: 97359222
• Molecular Formula: C20H23N5O
• Molecular Weight: 349.44 g/mol
• Exact Mass: 349.19
• IUPAC Name: 1-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(Z)-3-phenylprop-2-enyl]urea
• SMILES: CC(C)[C@H](NC(=O)NC/C=C\c1ccccc1)c1nnc2ccccn12
• InChI: InChI=1S/C20H23N5O/c1-15(2)18(19-24-23-17-12-6-7-14-25(17)19)22-20(26)21-13-8-11-16-9-4-3-5-10-16/h3-12,14-15,18H,13H2,1-2H3,(H2,21,22,26)/b11-8-/t18-/m0/s1
• InChIKey: KJNFGJDQSKRMQA-YFWYWMRJSA-N
• XLogP: 3.44
• 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	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(Z)-3-phenylprop-2-enyl]urea?

The IUPAC name of 1-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(Z)-3-phenylprop-2-enyl]urea (CID 97359222) is 1-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(Z)-3-phenylprop-2-enyl]urea.

What is the SMILES notation for 1-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(Z)-3-phenylprop-2-enyl]urea?

The canonical SMILES for 1-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(Z)-3-phenylprop-2-enyl]urea is CC(C)[C@H](NC(=O)NC/C=C\c1ccccc1)c1nnc2ccccn12.

What is the InChIKey of 1-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(Z)-3-phenylprop-2-enyl]urea?

The InChIKey is KJNFGJDQSKRMQA-YFWYWMRJSA-N. The full InChI is InChI=1S/C20H23N5O/c1-15(2)18(19-24-23-17-12-6-7-14-25(17)19)22-20(26)21-13-8-11-16-9-4-3-5-10-16/h3-12,14-15,18H,13H2,1-2H3,(H2,21,22,26)/b11-8-/t18-/m0/s1.

What are the key properties of 1-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(Z)-3-phenylprop-2-enyl]urea?

1-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(Z)-3-phenylprop-2-enyl]urea has a molecular weight of 349.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(Z)-3-phenylprop-2-enyl]urea is sourced from PubChem (CID 97359222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).