N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H18F3N5O3S — CID 1150426

IUPACN-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18F3N5O3S/c1-28-17(9-24-13-4-2-3-12(7-13)20(21,22)23)26-27-19(28)32-10-18(29)25-14-5-6-15-16(8-14)31-11-30-15/h2-8,24H,9-11H2,1H3,(H,25,29)
InChIKeyFPEHPCVCQIRIIO-UHFFFAOYSA-N
MW465.46 g/mol
LogP3.91
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1150426) has the molecular formula C20H18F3N5O3S and a molecular weight of 465.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1150426
Molecular FormulaC20H18F3N5O3S
Molecular Weight465.46 g/mol
Exact Mass465.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18F3N5O3S/c1-28-17(9-24-13-4-2-3-12(7-13)20(21,22)23)26-27-19(28)32-10-18(29)25-14-5-6-15-16(8-14)31-11-30-15/h2-8,24H,9-11H2,1H3,(H,25,29)
InChIKeyFPEHPCVCQIRIIO-UHFFFAOYSA-N
XLogP3.91
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1150426) is N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FPEHPCVCQIRIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3S/c1-28-17(9-24-13-4-2-3-12(7-13)20(21,22)23)26-27-19(28)32-10-18(29)25-14-5-6-15-16(8-14)31-11-30-15/h2-8,24H,9-11H2,1H3,(H,25,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 465.46 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1150426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).