1-(2-cyclopropyl-2-hydroxyethyl)-3-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-1-methylurea

C18H23N5O2 — CID 111859119

About 1-(2-cyclopropyl-2-hydroxyethyl)-3-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-1-methylurea

1-(2-cyclopropyl-2-hydroxyethyl)-3-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-1-methylurea (PubChem CID 111859119) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-(2-cyclopropyl-2-hydroxyethyl)-3-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-(2-cyclopropyl-2-hydroxyethyl)-3-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-1-methylurea
• PubChem CID: 111859119
• Molecular Formula: C18H23N5O2
• Molecular Weight: 341.42 g/mol
• Exact Mass: 341.19
• IUPAC Name: 1-(2-cyclopropyl-2-hydroxyethyl)-3-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-1-methylurea
• SMILES: CN(CC(O)C1CC1)C(=O)Nc1cccc(-c2nnc3n2CCC3)c1
• InChI: InChI=1S/C18H23N5O2/c1-22(11-15(24)12-7-8-12)18(25)19-14-5-2-4-13(10-14)17-21-20-16-6-3-9-23(16)17/h2,4-5,10,12,15,24H,3,6-9,11H2,1H3,(H,19,25)
• InChIKey: PAJYWQPKAMHPEB-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.42
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-2-hydroxyethyl)-3-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-1-methylurea?

The IUPAC name of 1-(2-cyclopropyl-2-hydroxyethyl)-3-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-1-methylurea (CID 111859119) is 1-(2-cyclopropyl-2-hydroxyethyl)-3-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-1-methylurea.

What is the SMILES notation for 1-(2-cyclopropyl-2-hydroxyethyl)-3-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-1-methylurea?

The canonical SMILES for 1-(2-cyclopropyl-2-hydroxyethyl)-3-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-1-methylurea is CN(CC(O)C1CC1)C(=O)Nc1cccc(-c2nnc3n2CCC3)c1.

What is the InChIKey of 1-(2-cyclopropyl-2-hydroxyethyl)-3-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-1-methylurea?

The InChIKey is PAJYWQPKAMHPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-22(11-15(24)12-7-8-12)18(25)19-14-5-2-4-13(10-14)17-21-20-16-6-3-9-23(16)17/h2,4-5,10,12,15,24H,3,6-9,11H2,1H3,(H,19,25).

What are the key properties of 1-(2-cyclopropyl-2-hydroxyethyl)-3-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-1-methylurea?

1-(2-cyclopropyl-2-hydroxyethyl)-3-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-1-methylurea has a molecular weight of 341.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-cyclopropyl-2-hydroxyethyl)-3-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-1-methylurea is sourced from PubChem (CID 111859119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).