N-ethyl-3-[[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

C18H23N5O4S — CID 55401381

IUPACN-ethyl-3-[[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCCNC(=O)c1cccc(NC(=O)CSc2n[nH]c(=O)n2CC2CCCO2)c1
InChIInChI=1S/C18H23N5O4S/c1-2-19-16(25)12-5-3-6-13(9-12)20-15(24)11-28-18-22-21-17(26)23(18)10-14-7-4-8-27-14/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3,(H,19,25)(H,20,24)(H,21,26)
InChIKeyTWXYQMVAEKLMRY-UHFFFAOYSA-N
MW405.48 g/mol
LogP1.23
Rot. Bonds8

About N-ethyl-3-[[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

N-ethyl-3-[[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 55401381) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-ethyl-3-[[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID55401381
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC NameN-ethyl-3-[[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCCNC(=O)c1cccc(NC(=O)CSc2n[nH]c(=O)n2CC2CCCO2)c1
InChIInChI=1S/C18H23N5O4S/c1-2-19-16(25)12-5-3-6-13(9-12)20-15(24)11-28-18-22-21-17(26)23(18)10-14-7-4-8-27-14/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3,(H,19,25)(H,20,24)(H,21,26)
InChIKeyTWXYQMVAEKLMRY-UHFFFAOYSA-N
XLogP1.23
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-ethyl-3-[[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide with MolForge

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Related Compounds

2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141494
N-(3-chloro-4-methylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141479
N-(2-ethyl-6-methylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141362
N-(2,3-dimethylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41090273
N-(2,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141512
N-cyclopropyl-3-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 42089123
4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
CID 51141541
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 55323093
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 51141335
2-[[2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 8892140
2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 9376273
methyl N-[2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 9376162

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-ethyl-3-[[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 55401381) is N-ethyl-3-[[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-ethyl-3-[[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-ethyl-3-[[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is CCNC(=O)c1cccc(NC(=O)CSc2n[nH]c(=O)n2CC2CCCO2)c1.
What is the InChIKey of N-ethyl-3-[[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is TWXYQMVAEKLMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-2-19-16(25)12-5-3-6-13(9-12)20-15(24)11-28-18-22-21-17(26)23(18)10-14-7-4-8-27-14/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3,(H,19,25)(H,20,24)(H,21,26).
What are the key properties of N-ethyl-3-[[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
N-ethyl-3-[[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 405.48 g/mol, XLogP of 1.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 55401381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).