[4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C20H21F3N6O3 — CID 167212236

IUPAC[4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESCCOCCNc1nc(-c2ccc(NC(N)=O)cc2)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N6O3/c1-2-31-12-11-25-19-27-17(13-3-5-14(6-4-13)26-18(24)30)28-29(19)15-7-9-16(10-8-15)32-20(21,22)23/h3-10H,2,11-12H2,1H3,(H3,24,26,30)(H,25,27,28)
InChIKeyXPTVYKBQGRJDLO-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.77
Rot. Bonds9

About [4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

[4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 167212236) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is [4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name[4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
PubChem CID167212236
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Name[4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESCCOCCNc1nc(-c2ccc(NC(N)=O)cc2)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N6O3/c1-2-31-12-11-25-19-27-17(13-3-5-14(6-4-13)26-18(24)30)28-29(19)15-7-9-16(10-8-15)32-20(21,22)23/h3-10H,2,11-12H2,1H3,(H3,24,26,30)(H,25,27,28)
InChIKeyXPTVYKBQGRJDLO-UHFFFAOYSA-N
XLogP3.77
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea
CID 167211404
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 163216385
5-(4-methylphenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 167211731
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 88857811
5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 155586796
1-[[4-[5-(ethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea
CID 167212215
1-[4-[5-butyl-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 163604913
2,2-difluoro-N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]acetamide
CID 165152805
1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118675195
2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111025448
N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide
CID 161369300

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The IUPAC name of [4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 167212236) is [4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.
What is the SMILES notation for [4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The canonical SMILES for [4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is CCOCCNc1nc(-c2ccc(NC(N)=O)cc2)nn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The InChIKey is XPTVYKBQGRJDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-2-31-12-11-25-19-27-17(13-3-5-14(6-4-13)26-18(24)30)28-29(19)15-7-9-16(10-8-15)32-20(21,22)23/h3-10H,2,11-12H2,1H3,(H3,24,26,30)(H,25,27,28).
What are the key properties of [4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
[4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 450.42 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 167212236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).