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

C12H12N6O3S — CID 5422706

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCn1cnnc1SCC(=O)N/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N6O3S/c1-17-8-14-16-12(17)22-7-11(19)15-13-6-9-2-4-10(5-3-9)18(20)21/h2-6,8H,7H2,1H3,(H,15,19)/b13-6-
InChIKeyUVLXPEMPRCDHJS-MLPAPPSSSA-N
MW320.33 g/mol
LogP0.97
Rot. Bonds6

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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide (PubChem CID 5422706) has the molecular formula C12H12N6O3S and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
PubChem CID5422706
Molecular FormulaC12H12N6O3S
Molecular Weight320.33 g/mol
Exact Mass320.07
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCn1cnnc1SCC(=O)N/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N6O3S/c1-17-8-14-16-12(17)22-7-11(19)15-13-6-9-2-4-10(5-3-9)18(20)21/h2-6,8H,7H2,1H3,(H,15,19)/b13-6-
InChIKeyUVLXPEMPRCDHJS-MLPAPPSSSA-N
XLogP0.97
TPSA115.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5422030
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 1424795
N-[(E)-(4-nitrophenyl)methylideneamino]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 10594491
N-[(E)-(4-nitrophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 73054179
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6881988
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3990726
1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 6873486
2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 804807
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
CID 126106489
N-(4-fluoro-3-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2062147
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3833766

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide (CID 5422706) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide is Cn1cnnc1SCC(=O)N/N=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide?
The InChIKey is UVLXPEMPRCDHJS-MLPAPPSSSA-N. The full InChI is InChI=1S/C12H12N6O3S/c1-17-8-14-16-12(17)22-7-11(19)15-13-6-9-2-4-10(5-3-9)18(20)21/h2-6,8H,7H2,1H3,(H,15,19)/b13-6-.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide has a molecular weight of 320.33 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 5422706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).