N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H20N4O5S — CID 2999837

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1COc2ccccc2O1
InChIInChI=1S/C21H20N4O5S/c1-25-20(18-10-27-14-4-2-3-5-16(14)30-18)23-24-21(25)31-11-19(26)22-9-13-6-7-15-17(8-13)29-12-28-15/h2-8,18H,9-12H2,1H3,(H,22,26)
InChIKeyCDGGKLYXDXRFGZ-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.46
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2999837) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2999837
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1COc2ccccc2O1
InChIInChI=1S/C21H20N4O5S/c1-25-20(18-10-27-14-4-2-3-5-16(14)30-18)23-24-21(25)31-11-19(26)22-9-13-6-7-15-17(8-13)29-12-28-15/h2-8,18H,9-12H2,1H3,(H,22,26)
InChIKeyCDGGKLYXDXRFGZ-UHFFFAOYSA-N
XLogP2.46
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2999837) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1COc2ccccc2O1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CDGGKLYXDXRFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-25-20(18-10-27-14-4-2-3-5-16(14)30-18)23-24-21(25)31-11-19(26)22-9-13-6-7-15-17(8-13)29-12-28-15/h2-8,18H,9-12H2,1H3,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 440.48 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2999837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).