1-(2,2-diethyl-3-methoxycyclobutyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea

C17H29N5O2 — CID 75382344

About 1-(2,2-diethyl-3-methoxycyclobutyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea

1-(2,2-diethyl-3-methoxycyclobutyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea (PubChem CID 75382344) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(2,2-diethyl-3-methoxycyclobutyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-(2,2-diethyl-3-methoxycyclobutyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea
• PubChem CID: 75382344
• Molecular Formula: C17H29N5O2
• Molecular Weight: 335.45 g/mol
• Exact Mass: 335.23
• IUPAC Name: 1-(2,2-diethyl-3-methoxycyclobutyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea
• SMILES: CCC1(CC)C(OC)CC1N(C)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H29N5O2/c1-5-17(6-2)12(10-13(17)24-4)21(3)16(23)18-11-15-20-19-14-8-7-9-22(14)15/h12-13H,5-11H2,1-4H3,(H,18,23)
• InChIKey: KSYRVNNBFYGQNF-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.45
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyl-3-methoxycyclobutyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea?

The IUPAC name of 1-(2,2-diethyl-3-methoxycyclobutyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea (CID 75382344) is 1-(2,2-diethyl-3-methoxycyclobutyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea.

What is the SMILES notation for 1-(2,2-diethyl-3-methoxycyclobutyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea?

The canonical SMILES for 1-(2,2-diethyl-3-methoxycyclobutyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea is CCC1(CC)C(OC)CC1N(C)C(=O)NCc1nnc2n1CCC2.

What is the InChIKey of 1-(2,2-diethyl-3-methoxycyclobutyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea?

The InChIKey is KSYRVNNBFYGQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-5-17(6-2)12(10-13(17)24-4)21(3)16(23)18-11-15-20-19-14-8-7-9-22(14)15/h12-13H,5-11H2,1-4H3,(H,18,23).

What are the key properties of 1-(2,2-diethyl-3-methoxycyclobutyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea?

1-(2,2-diethyl-3-methoxycyclobutyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea has a molecular weight of 335.45 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-diethyl-3-methoxycyclobutyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea is sourced from PubChem (CID 75382344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).