2-[4-[2-(4-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenoxy]ethylurea

C20H20F3N5O4 — CID 10343786

IUPAC2-[4-[2-(4-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenoxy]ethylurea
SMILESCOc1ccc(-n2nc(OCC(F)(F)F)nc2-c2ccc(OCCNC(N)=O)cc2)cc1
InChIInChI=1S/C20H20F3N5O4/c1-30-15-8-4-14(5-9-15)28-17(26-19(27-28)32-12-20(21,22)23)13-2-6-16(7-3-13)31-11-10-25-18(24)29/h2-9H,10-12H2,1H3,(H3,24,25,29)
InChIKeyFMTFKJIAGUSIBH-UHFFFAOYSA-N
MW451.41 g/mol
LogP2.93
Rot. Bonds9

About 2-[4-[2-(4-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenoxy]ethylurea

2-[4-[2-(4-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenoxy]ethylurea (PubChem CID 10343786) has the molecular formula C20H20F3N5O4 and a molecular weight of 451.41 g/mol. Its IUPAC name is 2-[4-[2-(4-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenoxy]ethylurea.

Molecular Properties

Compound Name2-[4-[2-(4-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenoxy]ethylurea
PubChem CID10343786
Molecular FormulaC20H20F3N5O4
Molecular Weight451.41 g/mol
Exact Mass451.15
IUPAC Name2-[4-[2-(4-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenoxy]ethylurea
SMILESCOc1ccc(-n2nc(OCC(F)(F)F)nc2-c2ccc(OCCNC(N)=O)cc2)cc1
InChIInChI=1S/C20H20F3N5O4/c1-30-15-8-4-14(5-9-15)28-17(26-19(27-28)32-12-20(21,22)23)13-2-6-16(7-3-13)31-11-10-25-18(24)29/h2-9H,10-12H2,1H3,(H3,24,25,29)
InChIKeyFMTFKJIAGUSIBH-UHFFFAOYSA-N
XLogP2.93
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 52.93
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 2-[4-[2-(4-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenoxy]ethylurea?
The IUPAC name of 2-[4-[2-(4-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenoxy]ethylurea (CID 10343786) is 2-[4-[2-(4-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenoxy]ethylurea.
What is the SMILES notation for 2-[4-[2-(4-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenoxy]ethylurea?
The canonical SMILES for 2-[4-[2-(4-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenoxy]ethylurea is COc1ccc(-n2nc(OCC(F)(F)F)nc2-c2ccc(OCCNC(N)=O)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenoxy]ethylurea?
The InChIKey is FMTFKJIAGUSIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O4/c1-30-15-8-4-14(5-9-15)28-17(26-19(27-28)32-12-20(21,22)23)13-2-6-16(7-3-13)31-11-10-25-18(24)29/h2-9H,10-12H2,1H3,(H3,24,25,29).
What are the key properties of 2-[4-[2-(4-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenoxy]ethylurea?
2-[4-[2-(4-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenoxy]ethylurea has a molecular weight of 451.41 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenoxy]ethylurea is sourced from PubChem (CID 10343786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).