N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

C20H17F2N5O4S — CID 6501035

IUPACN-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H17F2N5O4S/c1-27-17(8-23-19(29)11-2-5-15-16(6-11)31-10-30-15)25-26-20(27)32-9-18(28)24-14-4-3-12(21)7-13(14)22/h2-7H,8-10H2,1H3,(H,23,29)(H,24,28)
InChIKeyGYYKRJXVKIVVIQ-UHFFFAOYSA-N
MW461.45 g/mol
LogP2.48
Rot. Bonds7

About N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 6501035) has the molecular formula C20H17F2N5O4S and a molecular weight of 461.45 g/mol. Its IUPAC name is N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID6501035
Molecular FormulaC20H17F2N5O4S
Molecular Weight461.45 g/mol
Exact Mass461.10
IUPAC NameN-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H17F2N5O4S/c1-27-17(8-23-19(29)11-2-5-15-16(6-11)31-10-30-15)25-26-20(27)32-9-18(28)24-14-4-3-12(21)7-13(14)22/h2-7H,8-10H2,1H3,(H,23,29)(H,24,28)
InChIKeyGYYKRJXVKIVVIQ-UHFFFAOYSA-N
XLogP2.48
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 6501035) is N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GYYKRJXVKIVVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O4S/c1-27-17(8-23-19(29)11-2-5-15-16(6-11)31-10-30-15)25-26-20(27)32-9-18(28)24-14-4-3-12(21)7-13(14)22/h2-7H,8-10H2,1H3,(H,23,29)(H,24,28).
What are the key properties of N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 461.45 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6501035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).