5-hydroxy-4-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-propan-2-ylbenzaldehyde

C21H18F3N5O2S — CID 137128639

IUPAC5-hydroxy-4-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-propan-2-ylbenzaldehyde
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2-c2ccc3c(c2)nc(C(F)(F)F)n3C)c(O)cc1C=O
InChIInChI=1S/C21H18F3N5O2S/c1-10(2)13-8-14(17(31)6-11(13)9-30)18-26-27-20(32)29(18)12-4-5-16-15(7-12)25-19(28(16)3)21(22,23)24/h4-10,31H,1-3H3,(H,27,32)
InChIKeyMNSVXFSLPWULJS-UHFFFAOYSA-N
MW461.47 g/mol
LogP5.14
Rot. Bonds4

About 5-hydroxy-4-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-propan-2-ylbenzaldehyde

5-hydroxy-4-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-propan-2-ylbenzaldehyde (PubChem CID 137128639) has the molecular formula C21H18F3N5O2S and a molecular weight of 461.47 g/mol. Its IUPAC name is 5-hydroxy-4-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-propan-2-ylbenzaldehyde.

Molecular Properties

Compound Name5-hydroxy-4-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-propan-2-ylbenzaldehyde
PubChem CID137128639
Molecular FormulaC21H18F3N5O2S
Molecular Weight461.47 g/mol
Exact Mass461.11
IUPAC Name5-hydroxy-4-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-propan-2-ylbenzaldehyde
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2-c2ccc3c(c2)nc(C(F)(F)F)n3C)c(O)cc1C=O
InChIInChI=1S/C21H18F3N5O2S/c1-10(2)13-8-14(17(31)6-11(13)9-30)18-26-27-20(32)29(18)12-4-5-16-15(7-12)25-19(28(16)3)21(22,23)24/h4-10,31H,1-3H3,(H,27,32)
InChIKeyMNSVXFSLPWULJS-UHFFFAOYSA-N
XLogP5.14
TPSA88.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-propan-2-ylbenzaldehyde?
The IUPAC name of 5-hydroxy-4-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-propan-2-ylbenzaldehyde (CID 137128639) is 5-hydroxy-4-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-propan-2-ylbenzaldehyde.
What is the SMILES notation for 5-hydroxy-4-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-propan-2-ylbenzaldehyde?
The canonical SMILES for 5-hydroxy-4-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-propan-2-ylbenzaldehyde is CC(C)c1cc(-c2n[nH]c(=S)n2-c2ccc3c(c2)nc(C(F)(F)F)n3C)c(O)cc1C=O.
What is the InChIKey of 5-hydroxy-4-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-propan-2-ylbenzaldehyde?
The InChIKey is MNSVXFSLPWULJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S/c1-10(2)13-8-14(17(31)6-11(13)9-30)18-26-27-20(32)29(18)12-4-5-16-15(7-12)25-19(28(16)3)21(22,23)24/h4-10,31H,1-3H3,(H,27,32).
What are the key properties of 5-hydroxy-4-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-propan-2-ylbenzaldehyde?
5-hydroxy-4-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-propan-2-ylbenzaldehyde has a molecular weight of 461.47 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-propan-2-ylbenzaldehyde is sourced from PubChem (CID 137128639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).