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

C15H18N4O4S — CID 2562173

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)n[nH]c1=O
InChIInChI=1S/C15H18N4O4S/c1-2-5-19-14(21)17-18-15(19)24-8-13(20)16-7-10-3-4-11-12(6-10)23-9-22-11/h3-4,6H,2,5,7-9H2,1H3,(H,16,20)(H,17,21)
InChIKeyZQRYTJGLDYBTEK-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.12
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2562173) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2562173
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)n[nH]c1=O
InChIInChI=1S/C15H18N4O4S/c1-2-5-19-14(21)17-18-15(19)24-8-13(20)16-7-10-3-4-11-12(6-10)23-9-22-11/h3-4,6H,2,5,7-9H2,1H3,(H,16,20)(H,17,21)
InChIKeyZQRYTJGLDYBTEK-UHFFFAOYSA-N
XLogP1.12
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.12
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-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2562173) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)n[nH]c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZQRYTJGLDYBTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-2-5-19-14(21)17-18-15(19)24-8-13(20)16-7-10-3-4-11-12(6-10)23-9-22-11/h3-4,6H,2,5,7-9H2,1H3,(H,16,20)(H,17,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 350.40 g/mol, XLogP of 1.12, 7 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-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2562173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).