1-(2,4-difluorophenyl)-3-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]urea

C22H19F2N5O4 — CID 42809783

IUPAC1-(2,4-difluorophenyl)-3-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]urea
SMILESCOCCOc1nc(-c2ccco2)n(-c2cccc(NC(=O)Nc3ccc(F)cc3F)c2)n1
InChIInChI=1S/C22H19F2N5O4/c1-31-10-11-33-22-27-20(19-6-3-9-32-19)29(28-22)16-5-2-4-15(13-16)25-21(30)26-18-8-7-14(23)12-17(18)24/h2-9,12-13H,10-11H2,1H3,(H2,25,26,30)
InChIKeyDQHODDIXKSGCNQ-UHFFFAOYSA-N
MW455.42 g/mol
LogP4.47
Rot. Bonds8

About 1-(2,4-difluorophenyl)-3-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]urea

1-(2,4-difluorophenyl)-3-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]urea (PubChem CID 42809783) has the molecular formula C22H19F2N5O4 and a molecular weight of 455.42 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]urea
PubChem CID42809783
Molecular FormulaC22H19F2N5O4
Molecular Weight455.42 g/mol
Exact Mass455.14
IUPAC Name1-(2,4-difluorophenyl)-3-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]urea
SMILESCOCCOc1nc(-c2ccco2)n(-c2cccc(NC(=O)Nc3ccc(F)cc3F)c2)n1
InChIInChI=1S/C22H19F2N5O4/c1-31-10-11-33-22-27-20(19-6-3-9-32-19)29(28-22)16-5-2-4-15(13-16)25-21(30)26-18-8-7-14(23)12-17(18)24/h2-9,12-13H,10-11H2,1H3,(H2,25,26,30)
InChIKeyDQHODDIXKSGCNQ-UHFFFAOYSA-N
XLogP4.47
TPSA103.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]urea (CID 42809783) is 1-(2,4-difluorophenyl)-3-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]urea is COCCOc1nc(-c2ccco2)n(-c2cccc(NC(=O)Nc3ccc(F)cc3F)c2)n1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]urea?
The InChIKey is DQHODDIXKSGCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O4/c1-31-10-11-33-22-27-20(19-6-3-9-32-19)29(28-22)16-5-2-4-15(13-16)25-21(30)26-18-8-7-14(23)12-17(18)24/h2-9,12-13H,10-11H2,1H3,(H2,25,26,30).
What are the key properties of 1-(2,4-difluorophenyl)-3-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]urea?
1-(2,4-difluorophenyl)-3-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]urea has a molecular weight of 455.42 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]urea is sourced from PubChem (CID 42809783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).