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

C19H18F3N5O3 — CID 11742916

IUPAC2-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea
SMILESCOc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(OCCNC(N)=O)cc2)cc1
InChIInChI=1S/C19H18F3N5O3/c1-29-14-8-4-13(5-9-14)27-16(25-17(26-27)19(20,21)22)12-2-6-15(7-3-12)30-11-10-24-18(23)28/h2-9H,10-11H2,1H3,(H3,23,24,28)
InChIKeyGOYKTCDOTYMOSE-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.01
Rot. Bonds7

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

2-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea (PubChem CID 11742916) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is 2-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea.

Molecular Properties

Compound Name2-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea
PubChem CID11742916
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC Name2-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea
SMILESCOc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(OCCNC(N)=O)cc2)cc1
InChIInChI=1S/C19H18F3N5O3/c1-29-14-8-4-13(5-9-14)27-16(25-17(26-27)19(20,21)22)12-2-6-15(7-3-12)30-11-10-24-18(23)28/h2-9H,10-11H2,1H3,(H3,23,24,28)
InChIKeyGOYKTCDOTYMOSE-UHFFFAOYSA-N
XLogP3.01
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(trifluoromethyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea?
The IUPAC name of 2-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea (CID 11742916) is 2-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea.
What is the SMILES notation for 2-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea?
The canonical SMILES for 2-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea is COc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(OCCNC(N)=O)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea?
The InChIKey is GOYKTCDOTYMOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c1-29-14-8-4-13(5-9-14)27-16(25-17(26-27)19(20,21)22)12-2-6-15(7-3-12)30-11-10-24-18(23)28/h2-9H,10-11H2,1H3,(H3,23,24,28).
What are the key properties of 2-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea?
2-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea has a molecular weight of 421.38 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea is sourced from PubChem (CID 11742916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).