N-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide

C19H18N4O3S — CID 8003887

IUPACN-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccccc1)NC(=O)Cc1ccccc1
InChIInChI=1S/C19H18N4O3S/c24-16(11-14-7-3-1-4-8-14)20-17(25)13-27-19-22-21-18(26)23(19)12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,21,26)(H,20,24,25)
InChIKeyMCYDXOBLFBRMCH-UHFFFAOYSA-N
MW382.45 g/mol
LogP1.60
Rot. Bonds7

About N-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide

N-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide (PubChem CID 8003887) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is N-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide
PubChem CID8003887
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC NameN-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccccc1)NC(=O)Cc1ccccc1
InChIInChI=1S/C19H18N4O3S/c24-16(11-14-7-3-1-4-8-14)20-17(25)13-27-19-22-21-18(26)23(19)12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,21,26)(H,20,24,25)
InChIKeyMCYDXOBLFBRMCH-UHFFFAOYSA-N
XLogP1.60
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide?
The IUPAC name of N-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide (CID 8003887) is N-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide?
The canonical SMILES for N-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide is O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)NC(=O)Cc1ccccc1.
What is the InChIKey of N-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide?
The InChIKey is MCYDXOBLFBRMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c24-16(11-14-7-3-1-4-8-14)20-17(25)13-27-19-22-21-18(26)23(19)12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,21,26)(H,20,24,25).
What are the key properties of N-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide?
N-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide has a molecular weight of 382.45 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide is sourced from PubChem (CID 8003887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).