N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C17H17N5O4S — CID 135732136

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1c(C)n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2[nH]c1=O
InChIInChI=1S/C17H17N5O4S/c1-9-10(2)22-16(19-15(9)24)20-21-17(22)27-7-14(23)18-6-11-3-4-12-13(5-11)26-8-25-12/h3-5H,6-8H2,1-2H3,(H,18,23)(H,19,20,24)
InChIKeyMFNAZYJYMUTPDL-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.17
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 135732136) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID135732136
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1c(C)n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2[nH]c1=O
InChIInChI=1S/C17H17N5O4S/c1-9-10(2)22-16(19-15(9)24)20-21-17(22)27-7-14(23)18-6-11-3-4-12-13(5-11)26-8-25-12/h3-5H,6-8H2,1-2H3,(H,18,23)(H,19,20,24)
InChIKeyMFNAZYJYMUTPDL-UHFFFAOYSA-N
XLogP1.17
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 135732136) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,6-dimethyl-7-oxo-8H-[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-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is Cc1c(C)n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2[nH]c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is MFNAZYJYMUTPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c1-9-10(2)22-16(19-15(9)24)20-21-17(22)27-7-14(23)18-6-11-3-4-12-13(5-11)26-8-25-12/h3-5H,6-8H2,1-2H3,(H,18,23)(H,19,20,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 387.42 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135732136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).