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

C21H19N5O3S — CID 2971681

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C21H19N5O3S/c1-26-20(15-10-22-16-5-3-2-4-14(15)16)24-25-21(26)30-11-19(27)23-9-13-6-7-17-18(8-13)29-12-28-17/h2-8,10,22H,9,11-12H2,1H3,(H,23,27)
InChIKeyLECZVCOIGQSNOA-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.10
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2971681) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2971681
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C21H19N5O3S/c1-26-20(15-10-22-16-5-3-2-4-14(15)16)24-25-21(26)30-11-19(27)23-9-13-6-7-17-18(8-13)29-12-28-17/h2-8,10,22H,9,11-12H2,1H3,(H,23,27)
InChIKeyLECZVCOIGQSNOA-UHFFFAOYSA-N
XLogP3.10
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2971681) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1H-indol-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-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LECZVCOIGQSNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-26-20(15-10-22-16-5-3-2-4-14(15)16)24-25-21(26)30-11-19(27)23-9-13-6-7-17-18(8-13)29-12-28-17/h2-8,10,22H,9,11-12H2,1H3,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 421.48 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2971681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).