1-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-prop-2-enoxypropan-2-ol

C25H29F3N4O3 — CID 42838538

IUPAC1-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CNc1ccc(-n2nc(OCC(C)C)nc2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H29F3N4O3/c1-4-12-34-16-22(33)14-29-20-8-10-21(11-9-20)32-23(30-24(31-32)35-15-17(2)3)18-6-5-7-19(13-18)25(26,27)28/h4-11,13,17,22,29,33H,1,12,14-16H2,2-3H3
InChIKeyAWXCJZMBKVYEEU-UHFFFAOYSA-N
MW490.53 g/mol
LogP4.96
Rot. Bonds12

About 1-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-prop-2-enoxypropan-2-ol

1-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-prop-2-enoxypropan-2-ol (PubChem CID 42838538) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 1-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-prop-2-enoxypropan-2-ol
PubChem CID42838538
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Name1-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CNc1ccc(-n2nc(OCC(C)C)nc2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H29F3N4O3/c1-4-12-34-16-22(33)14-29-20-8-10-21(11-9-20)32-23(30-24(31-32)35-15-17(2)3)18-6-5-7-19(13-18)25(26,27)28/h4-11,13,17,22,29,33H,1,12,14-16H2,2-3H3
InChIKeyAWXCJZMBKVYEEU-UHFFFAOYSA-N
XLogP4.96
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol
CID 93176994
N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide
CID 42665287
3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778629
1-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol
CID 42838444
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1030243
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
N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1030294
(2S)-1-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 93177065
(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
1-[4-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 42838488
1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol
CID 46014119
N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 42778616

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-prop-2-enoxypropan-2-ol (CID 42838538) is 1-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CNc1ccc(-n2nc(OCC(C)C)nc2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is AWXCJZMBKVYEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-4-12-34-16-22(33)14-29-20-8-10-21(11-9-20)32-23(30-24(31-32)35-15-17(2)3)18-6-5-7-19(13-18)25(26,27)28/h4-11,13,17,22,29,33H,1,12,14-16H2,2-3H3.
What are the key properties of 1-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-prop-2-enoxypropan-2-ol?
1-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 490.53 g/mol, XLogP of 4.96, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 42838538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).