[4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2,4-dimethylphenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate

C35H35FN5O3S+ — CID 20692798

IUPAC[4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2,4-dimethylphenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(C[n+]2cnn(CC(O)(c3cc(F)c(C)cc3C)C(C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C
InChIInChI=1S/C35H35FN5O3S/c1-21-11-22(2)31(36)14-30(21)35(43,25(5)34-39-32(17-45-34)29-9-7-27(15-37)8-10-29)18-41-20-40(19-38-41)16-28-12-23(3)33(24(4)13-28)44-26(6)42/h7-14,17,19-20,25,43H,16,18H2,1-6H3/q+1
InChIKeyZSFWCZMMQLADRF-UHFFFAOYSA-N
MW624.76 g/mol
LogP6.20
Rot. Bonds9

About [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2,4-dimethylphenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate

[4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2,4-dimethylphenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate (PubChem CID 20692798) has the molecular formula C35H35FN5O3S+ and a molecular weight of 624.76 g/mol. Its IUPAC name is [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2,4-dimethylphenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2,4-dimethylphenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate
PubChem CID20692798
Molecular FormulaC35H35FN5O3S+
Molecular Weight624.76 g/mol
Exact Mass624.24
IUPAC Name[4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2,4-dimethylphenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(C[n+]2cnn(CC(O)(c3cc(F)c(C)cc3C)C(C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C
InChIInChI=1S/C35H35FN5O3S/c1-21-11-22(2)31(36)14-30(21)35(43,25(5)34-39-32(17-45-34)29-9-7-27(15-37)8-10-29)18-41-20-40(19-38-41)16-28-12-23(3)33(24(4)13-28)44-26(6)42/h7-14,17,19-20,25,43H,16,18H2,1-6H3/q+1
InChIKeyZSFWCZMMQLADRF-UHFFFAOYSA-N
XLogP6.20
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2,4-dimethylphenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2,4-dimethylphenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate?
The IUPAC name of [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2,4-dimethylphenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate (CID 20692798) is [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2,4-dimethylphenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate.
What is the SMILES notation for [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2,4-dimethylphenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate?
The canonical SMILES for [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2,4-dimethylphenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate is CC(=O)Oc1c(C)cc(C[n+]2cnn(CC(O)(c3cc(F)c(C)cc3C)C(C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C.
What is the InChIKey of [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2,4-dimethylphenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate?
The InChIKey is ZSFWCZMMQLADRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN5O3S/c1-21-11-22(2)31(36)14-30(21)35(43,25(5)34-39-32(17-45-34)29-9-7-27(15-37)8-10-29)18-41-20-40(19-38-41)16-28-12-23(3)33(24(4)13-28)44-26(6)42/h7-14,17,19-20,25,43H,16,18H2,1-6H3/q+1.
What are the key properties of [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2,4-dimethylphenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate?
[4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2,4-dimethylphenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate has a molecular weight of 624.76 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2,4-dimethylphenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate is sourced from PubChem (CID 20692798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).