N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C12H11N5OS — CID 8706051

IUPACN-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESN#CCN(C(=O)CSc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C12H11N5OS/c13-6-7-17(10-4-2-1-3-5-10)11(18)8-19-12-14-9-15-16-12/h1-5,9H,7-8H2,(H,14,15,16)
InChIKeyWMFVXLPUMBDTGV-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.45
Rot. Bonds5

About N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 8706051) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID8706051
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC NameN-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESN#CCN(C(=O)CSc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C12H11N5OS/c13-6-7-17(10-4-2-1-3-5-10)11(18)8-19-12-14-9-15-16-12/h1-5,9H,7-8H2,(H,14,15,16)
InChIKeyWMFVXLPUMBDTGV-UHFFFAOYSA-N
XLogP1.45
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-phenylacetamide
CID 112783040
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 43301599
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 78763038
N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785186
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 102630706
2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81230784
N-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 40664275
N-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide
CID 51318624
N-(cyanomethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 7815925
2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid
CID 60919980
N-(cyanomethyl)-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7886561
N-(cyanomethyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 8663158

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 8706051) is N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is N#CCN(C(=O)CSc1ncn[nH]1)c1ccccc1.
What is the InChIKey of N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is WMFVXLPUMBDTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c13-6-7-17(10-4-2-1-3-5-10)11(18)8-19-12-14-9-15-16-12/h1-5,9H,7-8H2,(H,14,15,16).
What are the key properties of N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 273.32 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 8706051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).