N-[(E)-benzylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C19H19N5OS — CID 6886409

IUPACN-[(E)-benzylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C19H19N5OS/c1-2-24-18(16-11-7-4-8-12-16)22-23-19(24)26-14-17(25)21-20-13-15-9-5-3-6-10-15/h3-13H,2,14H2,1H3,(H,21,25)/b20-13+
InChIKeyUCONNGOWJYECBT-DEDYPNTBSA-N
MW365.46 g/mol
LogP3.21
Rot. Bonds7

About N-[(E)-benzylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(E)-benzylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 6886409) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID6886409
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC NameN-[(E)-benzylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C19H19N5OS/c1-2-24-18(16-11-7-4-8-12-16)22-23-19(24)26-14-17(25)21-20-13-15-9-5-3-6-10-15/h3-13H,2,14H2,1H3,(H,21,25)/b20-13+
InChIKeyUCONNGOWJYECBT-DEDYPNTBSA-N
XLogP3.21
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-Cyclopentyl-2-(4-methyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861737
2-{[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1264577
2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarboxamide
CID 2814556
2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1021236
N-methyl-2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 1154379
N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 2081874
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2469975
(4-Benzyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 3168784
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4881079
2-[4-Methyl-5-(2-phenylethyl)-1,2,4-triazol-3-ylthio]acetamide
CID 6465714
2-{[4-ethyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 6469698
2-{[4-allyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 6470018

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 6886409) is N-[(E)-benzylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)N/N=C/c2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of N-[(E)-benzylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is UCONNGOWJYECBT-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-2-24-18(16-11-7-4-8-12-16)22-23-19(24)26-14-17(25)21-20-13-15-9-5-3-6-10-15/h3-13H,2,14H2,1H3,(H,21,25)/b20-13+.
What are the key properties of N-[(E)-benzylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(E)-benzylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 365.46 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6886409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).