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

C18H17Cl2N5O3 — CID 121116320

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

1-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 121116320) has the molecular formula C18H17Cl2N5O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is 1-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-(3,4-dichlorophenyl)urea
• PubChem CID: 121116320
• Molecular Formula: C18H17Cl2N5O3
• Molecular Weight: 422.27 g/mol
• Exact Mass: 421.07
• IUPAC Name: 1-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-(3,4-dichlorophenyl)urea
• SMILES: O=C(NCCn1nc(-c2ccco2)n(C2CC2)c1=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C18H17Cl2N5O3/c19-13-6-3-11(10-14(13)20)22-17(26)21-7-8-24-18(27)25(12-4-5-12)16(23-24)15-2-1-9-28-15/h1-3,6,9-10,12H,4-5,7-8H2,(H2,21,22,26)
• InChIKey: WOKVWAJPPNMGKF-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.27
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-(3,4-dichlorophenyl)urea (CID 121116320) is 1-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-(3,4-dichlorophenyl)urea.

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

The canonical SMILES for 1-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-(3,4-dichlorophenyl)urea is O=C(NCCn1nc(-c2ccco2)n(C2CC2)c1=O)Nc1ccc(Cl)c(Cl)c1.

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

The InChIKey is WOKVWAJPPNMGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3/c19-13-6-3-11(10-14(13)20)22-17(26)21-7-8-24-18(27)25(12-4-5-12)16(23-24)15-2-1-9-28-15/h1-3,6,9-10,12H,4-5,7-8H2,(H2,21,22,26).

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

1-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 422.27 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 121116320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).