1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol

C22H25F3N4O3 — CID 46014147

IUPAC1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol
SMILESCCOCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NCC(C)O)cc2)n1
InChIInChI=1S/C22H25F3N4O3/c1-3-31-12-13-32-21-27-20(16-4-6-17(7-5-16)22(23,24)25)29(28-21)19-10-8-18(9-11-19)26-14-15(2)30/h4-11,15,26,30H,3,12-14H2,1-2H3
InChIKeyQTCXNJISMZGOQZ-UHFFFAOYSA-N
MW450.46 g/mol
LogP4.16
Rot. Bonds10

About 1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol

1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol (PubChem CID 46014147) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol.

Molecular Properties

Compound Name1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol
PubChem CID46014147
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol
SMILESCCOCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NCC(C)O)cc2)n1
InChIInChI=1S/C22H25F3N4O3/c1-3-31-12-13-32-21-27-20(16-4-6-17(7-5-16)22(23,24)25)29(28-21)19-10-8-18(9-11-19)26-14-15(2)30/h4-11,15,26,30H,3,12-14H2,1-2H3
InChIKeyQTCXNJISMZGOQZ-UHFFFAOYSA-N
XLogP4.16
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.16
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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Related Compounds

(2R)-1-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 93177054
(2R)-1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93177027
(2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol
CID 93176994
1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46014096
3-chloro-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4086000
1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol
CID 46014119
(2S)-1-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 93177065
N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3,5,5-trimethylhexanamide
CID 4536600
1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 42838549
1-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol
CID 42838444
3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4305072
1-[4-[3-(2-ethoxyethoxy)-5-(furan-2-yl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 42838466

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol?
The IUPAC name of 1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol (CID 46014147) is 1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol.
What is the SMILES notation for 1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol?
The canonical SMILES for 1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol is CCOCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NCC(C)O)cc2)n1.
What is the InChIKey of 1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol?
The InChIKey is QTCXNJISMZGOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-3-31-12-13-32-21-27-20(16-4-6-17(7-5-16)22(23,24)25)29(28-21)19-10-8-18(9-11-19)26-14-15(2)30/h4-11,15,26,30H,3,12-14H2,1-2H3.
What are the key properties of 1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol?
1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol has a molecular weight of 450.46 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol is sourced from PubChem (CID 46014147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).