N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H23N5O3S — CID 2549718

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2-c2cccnc2)c(C)c1
InChIInChI=1S/C25H23N5O3S/c1-16-5-7-20(17(2)10-16)30-24(19-4-3-9-26-13-19)28-29-25(30)34-14-23(31)27-12-18-6-8-21-22(11-18)33-15-32-21/h3-11,13H,12,14-15H2,1-2H3,(H,27,31)
InChIKeyRNWVIAAXSYFXSB-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.08
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2549718) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2549718
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2-c2cccnc2)c(C)c1
InChIInChI=1S/C25H23N5O3S/c1-16-5-7-20(17(2)10-16)30-24(19-4-3-9-26-13-19)28-29-25(30)34-14-23(31)27-12-18-6-8-21-22(11-18)33-15-32-21/h3-11,13H,12,14-15H2,1-2H3,(H,27,31)
InChIKeyRNWVIAAXSYFXSB-UHFFFAOYSA-N
XLogP4.08
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2549718) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2-c2cccnc2)c(C)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RNWVIAAXSYFXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-16-5-7-20(17(2)10-16)30-24(19-4-3-9-26-13-19)28-29-25(30)34-14-23(31)27-12-18-6-8-21-22(11-18)33-15-32-21/h3-11,13H,12,14-15H2,1-2H3,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 473.56 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2549718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).