1-(3-chlorophenyl)-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea

C18H18ClN5O2S — CID 90541818

About 1-(3-chlorophenyl)-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea

1-(3-chlorophenyl)-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea (PubChem CID 90541818) has the molecular formula C18H18ClN5O2S and a molecular weight of 403.90 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea
• PubChem CID: 90541818
• Molecular Formula: C18H18ClN5O2S
• Molecular Weight: 403.90 g/mol
• Exact Mass: 403.09
• IUPAC Name: 1-(3-chlorophenyl)-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea
• SMILES: O=C(NCCn1nc(-c2cccs2)n(C2CC2)c1=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C18H18ClN5O2S/c19-12-3-1-4-13(11-12)21-17(25)20-8-9-23-18(26)24(14-6-7-14)16(22-23)15-5-2-10-27-15/h1-5,10-11,14H,6-9H2,(H2,20,21,25)
• InChIKey: FMZPIXMPNXDQBT-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 80.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.90
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea?

The IUPAC name of 1-(3-chlorophenyl)-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea (CID 90541818) is 1-(3-chlorophenyl)-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea.

What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea?

The canonical SMILES for 1-(3-chlorophenyl)-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea is O=C(NCCn1nc(-c2cccs2)n(C2CC2)c1=O)Nc1cccc(Cl)c1.

What is the InChIKey of 1-(3-chlorophenyl)-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea?

The InChIKey is FMZPIXMPNXDQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2S/c19-12-3-1-4-13(11-12)21-17(25)20-8-9-23-18(26)24(14-6-7-14)16(22-23)15-5-2-10-27-15/h1-5,10-11,14H,6-9H2,(H2,20,21,25).

What are the key properties of 1-(3-chlorophenyl)-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea?

1-(3-chlorophenyl)-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea has a molecular weight of 403.90 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea is sourced from PubChem (CID 90541818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).