1-[3-(difluoromethoxy)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea

C14H15F2N5O2 — CID 51081801

About 1-[3-(difluoromethoxy)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea

1-[3-(difluoromethoxy)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea (PubChem CID 51081801) has the molecular formula C14H15F2N5O2 and a molecular weight of 323.30 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[3-(difluoromethoxy)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
• PubChem CID: 51081801
• Molecular Formula: C14H15F2N5O2
• Molecular Weight: 323.30 g/mol
• Exact Mass: 323.12
• IUPAC Name: 1-[3-(difluoromethoxy)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
• SMILES: O=C(NCc1nnc2n1CCC2)Nc1cccc(OC(F)F)c1
• InChI: InChI=1S/C14H15F2N5O2/c15-13(16)23-10-4-1-3-9(7-10)18-14(22)17-8-12-20-19-11-5-2-6-21(11)12/h1,3-4,7,13H,2,5-6,8H2,(H2,17,18,22)
• InChIKey: ALXMJIGADOUDLL-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.30
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea (CID 51081801) is 1-[3-(difluoromethoxy)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea.

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

The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea is O=C(NCc1nnc2n1CCC2)Nc1cccc(OC(F)F)c1.

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

The InChIKey is ALXMJIGADOUDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N5O2/c15-13(16)23-10-4-1-3-9(7-10)18-14(22)17-8-12-20-19-11-5-2-6-21(11)12/h1,3-4,7,13H,2,5-6,8H2,(H2,17,18,22).

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

1-[3-(difluoromethoxy)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea has a molecular weight of 323.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(difluoromethoxy)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea is sourced from PubChem (CID 51081801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).