1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(2-hydroxypropan-2-yl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol

C25H28F3N3O2S — CID 143404732

IUPAC1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(2-hydroxypropan-2-yl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol
SMILESC=C/C=C\C(=C/C)c1c(C(C)(C)O)sc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccc12
InChIInChI=1S/C25H28F3N3O2S/c1-6-9-10-17(7-2)21-18-12-11-16(13-19(18)34-22(21)23(4,5)32)14-31-15-20(29-30-31)24(33,8-3)25(26,27)28/h6-7,9-13,15,32-33H,1,8,14H2,2-5H3/b10-9-,17-7+
InChIKeyRRQUALPCFINBQU-MURLZYQFSA-N
MW491.58 g/mol
LogP6.07
Rot. Bonds8

About 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(2-hydroxypropan-2-yl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol

1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(2-hydroxypropan-2-yl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol (PubChem CID 143404732) has the molecular formula C25H28F3N3O2S and a molecular weight of 491.58 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(2-hydroxypropan-2-yl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(2-hydroxypropan-2-yl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol
PubChem CID143404732
Molecular FormulaC25H28F3N3O2S
Molecular Weight491.58 g/mol
Exact Mass491.19
IUPAC Name1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(2-hydroxypropan-2-yl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol
SMILESC=C/C=C\C(=C/C)c1c(C(C)(C)O)sc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccc12
InChIInChI=1S/C25H28F3N3O2S/c1-6-9-10-17(7-2)21-18-12-11-16(13-19(18)34-22(21)23(4,5)32)14-31-15-20(29-30-31)24(33,8-3)25(26,27)28/h6-7,9-13,15,32-33H,1,8,14H2,2-5H3/b10-9-,17-7+
InChIKeyRRQUALPCFINBQU-MURLZYQFSA-N
XLogP6.07
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(2-hydroxypropan-2-yl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol with MolForge

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Related Compounds

3-phenyl-6-((4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1H-1,2,3-triazol-1-yl)methyl)benzo[b]thiophene-2-carboxamide
CID 16068009
1-(3-phenyl-6-((4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1H-1,2,3-triazol-1-yl)methyl)benzo[b]thiophen-2-yl)ethanone
CID 16068120
1,1,1-trifluoro-2-(1-((2-(1-hydroxyethyl)-3-phenylbenzo[b]thiophen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)butan-2-ol
CID 16068121
1,1,1-trifluoro-2-(1-((2-(hydroxymethyl)-3-phenylbenzo[b]thiophen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)butan-2-ol
CID 16068233
1,1,1-trifluoro-2-(1-((2-(2-hydroxypropan-2-yl)-3-phenylbenzo[b]thiophen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)butan-2-ol
CID 16068234
methyl 3-phenyl-6-((4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1H-1,2,3-triazol-1-yl)methyl)benzo[b]thiophene-2-carboxylate
CID 16068237
1,1,1-trifluoro-2-(1-((3-phenylbenzo[b]thiophen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)butan-2-ol
CID 16068119
(S)-3-(4-fluorophenyl)-6-((4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1H-1,2,3-triazol-1-yl)methyl)benzo[b]thiophene-2-carboxamide
CID 49821278
(S)-3-(3-fluorophenyl)-6-((4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1H-1,2,3-triazol-1-yl)methyl)benzo[b]thiophene-2-carboxamide
CID 50925496
(S)-3-phenyl-6-((4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1H-1,2,3-triazol-1-yl)methyl)benzo[b]thiophene-2-carboxamide
CID 50925497
(R)-3-(4-fluorophenyl)-6-((4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1H-1,2,3-triazol-1-yl)methyl)benzo[b]thiophene-2-carboxamide
CID 52941563
N,N-dimethyl-3-phenyl-6-((4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1H-1,2,3-triazol-1-yl)methyl)benzo[b]thiophene-2-carboxamide
CID 16068236

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(2-hydroxypropan-2-yl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(2-hydroxypropan-2-yl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol (CID 143404732) is 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(2-hydroxypropan-2-yl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(2-hydroxypropan-2-yl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(2-hydroxypropan-2-yl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol is C=C/C=C\C(=C/C)c1c(C(C)(C)O)sc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccc12.
What is the InChIKey of 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(2-hydroxypropan-2-yl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol?
The InChIKey is RRQUALPCFINBQU-MURLZYQFSA-N. The full InChI is InChI=1S/C25H28F3N3O2S/c1-6-9-10-17(7-2)21-18-12-11-16(13-19(18)34-22(21)23(4,5)32)14-31-15-20(29-30-31)24(33,8-3)25(26,27)28/h6-7,9-13,15,32-33H,1,8,14H2,2-5H3/b10-9-,17-7+.
What are the key properties of 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(2-hydroxypropan-2-yl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol?
1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(2-hydroxypropan-2-yl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol has a molecular weight of 491.58 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(2-hydroxypropan-2-yl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol is sourced from PubChem (CID 143404732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).