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

C18H19N5O4S — CID 135732035

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n12
InChIInChI=1S/C18H19N5O4S/c1-2-3-12-7-15(24)20-17-21-22-18(23(12)17)28-9-16(25)19-8-11-4-5-13-14(6-11)27-10-26-13/h4-7H,2-3,8-10H2,1H3,(H,19,25)(H,20,21,24)
InChIKeyORWIWWCCLSAEBF-UHFFFAOYSA-N
MW401.45 g/mol
LogP1.51
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 135732035) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID135732035
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n12
InChIInChI=1S/C18H19N5O4S/c1-2-3-12-7-15(24)20-17-21-22-18(23(12)17)28-9-16(25)19-8-11-4-5-13-14(6-11)27-10-26-13/h4-7H,2-3,8-10H2,1H3,(H,19,25)(H,20,21,24)
InChIKeyORWIWWCCLSAEBF-UHFFFAOYSA-N
XLogP1.51
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 51.51
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-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 135732035) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-oxo-5-propyl-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-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is ORWIWWCCLSAEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-2-3-12-7-15(24)20-17-21-22-18(23(12)17)28-9-16(25)19-8-11-4-5-13-14(6-11)27-10-26-13/h4-7H,2-3,8-10H2,1H3,(H,19,25)(H,20,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 401.45 g/mol, XLogP of 1.51, 7 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-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135732035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).