N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C17H17N5O3S — CID 2340805

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc(C)n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2n1
InChIInChI=1S/C17H17N5O3S/c1-10-5-11(2)22-16(19-10)20-21-17(22)26-8-15(23)18-7-12-3-4-13-14(6-12)25-9-24-13/h3-6H,7-9H2,1-2H3,(H,18,23)
InChIKeyOIGOACZTPPBUDT-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.88
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 2340805) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID2340805
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc(C)n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2n1
InChIInChI=1S/C17H17N5O3S/c1-10-5-11(2)22-16(19-10)20-21-17(22)26-8-15(23)18-7-12-3-4-13-14(6-12)25-9-24-13/h3-6H,7-9H2,1-2H3,(H,18,23)
InChIKeyOIGOACZTPPBUDT-UHFFFAOYSA-N
XLogP1.88
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 2340805) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is Cc1cc(C)n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is OIGOACZTPPBUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-10-5-11(2)22-16(19-10)20-21-17(22)26-8-15(23)18-7-12-3-4-13-14(6-12)25-9-24-13/h3-6H,7-9H2,1-2H3,(H,18,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 371.42 g/mol, XLogP of 1.88, 5 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-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2340805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).