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

C16H27N5O2 — CID 97223723

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

1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea (PubChem CID 97223723) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea
• PubChem CID: 97223723
• Molecular Formula: C16H27N5O2
• Molecular Weight: 321.43 g/mol
• Exact Mass: 321.22
• IUPAC Name: 1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea
• SMILES: CC(C)[C@@H](NC(=O)N(C)C[C@H](O)C1CC1)c1nnc2n1CCC2
• InChI: InChI=1S/C16H27N5O2/c1-10(2)14(15-19-18-13-5-4-8-21(13)15)17-16(23)20(3)9-12(22)11-6-7-11/h10-12,14,22H,4-9H2,1-3H3,(H,17,23)/t12-,14+/m0/s1
• InChIKey: ZXJKAYBLCQKVCJ-GXTWGEPZSA-N
• XLogP: 1.33
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.43
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea (CID 97223723) is 1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea.

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

The canonical SMILES for 1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea is CC(C)[C@@H](NC(=O)N(C)C[C@H](O)C1CC1)c1nnc2n1CCC2.

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

The InChIKey is ZXJKAYBLCQKVCJ-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-10(2)14(15-19-18-13-5-4-8-21(13)15)17-16(23)20(3)9-12(22)11-6-7-11/h10-12,14,22H,4-9H2,1-3H3,(H,17,23)/t12-,14+/m0/s1.

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

1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea has a molecular weight of 321.43 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea is sourced from PubChem (CID 97223723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).