N-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C12H13N5OS — CID 5422030

IUPACN-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)N/N=C\c1ccccc1
InChIInChI=1S/C12H13N5OS/c1-17-9-14-16-12(17)19-8-11(18)15-13-7-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,15,18)/b13-7-
InChIKeyHHIFKXOXOBYYLV-QPEQYQDCSA-N
MW275.34 g/mol
LogP1.06
Rot. Bonds5

About N-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 5422030) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is N-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID5422030
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC NameN-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)N/N=C\c1ccccc1
InChIInChI=1S/C12H13N5OS/c1-17-9-14-16-12(17)19-8-11(18)15-13-7-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,15,18)/b13-7-
InChIKeyHHIFKXOXOBYYLV-QPEQYQDCSA-N
XLogP1.06
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.06
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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 5422706
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide
CID 3618238
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 136808329
N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 135688306
N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5440450
N-(2-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2340829
N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866423
N-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6886344
N-(2-benzoylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2521602
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 1424795
N-(2-tert-butylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2521369
N-[(Z)-benzylideneamino]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 5469328

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 5422030) is N-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1cnnc1SCC(=O)N/N=C\c1ccccc1.
What is the InChIKey of N-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HHIFKXOXOBYYLV-QPEQYQDCSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-17-9-14-16-12(17)19-8-11(18)15-13-7-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,15,18)/b13-7-.
What are the key properties of N-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 275.34 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 5422030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).