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

C16H20N4O2S — CID 2539431

IUPACN-(2,3-dihydro-1H-inden-5-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)n[nH]c1=O
InChIInChI=1S/C16H20N4O2S/c1-2-8-20-15(22)18-19-16(20)23-10-14(21)17-13-7-6-11-4-3-5-12(11)9-13/h6-7,9H,2-5,8,10H2,1H3,(H,17,21)(H,18,22)
InChIKeySGQBRIFJAFEPJX-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.20
Rot. Bonds6

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

N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2539431) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2539431
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)n[nH]c1=O
InChIInChI=1S/C16H20N4O2S/c1-2-8-20-15(22)18-19-16(20)23-10-14(21)17-13-7-6-11-4-3-5-12(11)9-13/h6-7,9H,2-5,8,10H2,1H3,(H,17,21)(H,18,22)
InChIKeySGQBRIFJAFEPJX-UHFFFAOYSA-N
XLogP2.20
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2539431) is N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)n[nH]c1=O.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is SGQBRIFJAFEPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-2-8-20-15(22)18-19-16(20)23-10-14(21)17-13-7-6-11-4-3-5-12(11)9-13/h6-7,9H,2-5,8,10H2,1H3,(H,17,21)(H,18,22).
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 332.43 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2539431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).