1-cyclopropyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

C16H20FN5O2 — CID 111795178

About 1-cyclopropyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

1-cyclopropyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 111795178) has the molecular formula C16H20FN5O2 and a molecular weight of 333.37 g/mol. Its IUPAC name is 1-cyclopropyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
• PubChem CID: 111795178
• Molecular Formula: C16H20FN5O2
• Molecular Weight: 333.37 g/mol
• Exact Mass: 333.16
• IUPAC Name: 1-cyclopropyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
• SMILES: Cn1ncnc1CNC(=O)N(CC(O)c1ccc(F)cc1)C1CC1
• InChI: InChI=1S/C16H20FN5O2/c1-21-15(19-10-20-21)8-18-16(24)22(13-6-7-13)9-14(23)11-2-4-12(17)5-3-11/h2-5,10,13-14,23H,6-9H2,1H3,(H,18,24)
• InChIKey: NCNOKOYGBKCYDO-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.37
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?

The IUPAC name of 1-cyclopropyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 111795178) is 1-cyclopropyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.

What is the SMILES notation for 1-cyclopropyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?

The canonical SMILES for 1-cyclopropyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is Cn1ncnc1CNC(=O)N(CC(O)c1ccc(F)cc1)C1CC1.

What is the InChIKey of 1-cyclopropyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?

The InChIKey is NCNOKOYGBKCYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O2/c1-21-15(19-10-20-21)8-18-16(24)22(13-6-7-13)9-14(23)11-2-4-12(17)5-3-11/h2-5,10,13-14,23H,6-9H2,1H3,(H,18,24).

What are the key properties of 1-cyclopropyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?

1-cyclopropyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 333.37 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 111795178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).