N-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide

C8H11N5O2 — CID 116626783

IUPACN-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
SMILESCn1cnn(CC(=O)NCCC#N)c1=O
InChIInChI=1S/C8H11N5O2/c1-12-6-11-13(8(12)15)5-7(14)10-4-2-3-9/h6H,2,4-5H2,1H3,(H,10,14)
InChIKeyWHTNICDHRICZTD-UHFFFAOYSA-N
MW209.21 g/mol
LogP-1.39
Rot. Bonds4

About N-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide

N-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide (PubChem CID 116626783) has the molecular formula C8H11N5O2 and a molecular weight of 209.21 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
PubChem CID116626783
Molecular FormulaC8H11N5O2
Molecular Weight209.21 g/mol
Exact Mass209.09
IUPAC NameN-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
SMILESCn1cnn(CC(=O)NCCC#N)c1=O
InChIInChI=1S/C8H11N5O2/c1-12-6-11-13(8(12)15)5-7(14)10-4-2-3-9/h6H,2,4-5H2,1H3,(H,10,14)
InChIKeyWHTNICDHRICZTD-UHFFFAOYSA-N
XLogP-1.39
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]acetamide
CID 43647598
2-(4-aminoimidazol-1-yl)-N-(2-cyanoethyl)acetamide
CID 165473943
2-(5-amino-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(2-cyanoethyl)acetamide
CID 55239566
N-(2-bromophenyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 115885261
N-(2-chlorophenyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 115774389
N-(2-cyanoethyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
CID 47138375
2-[4-(aminomethyl)pyrazol-1-yl]-N-(2-cyanoethyl)acetamide
CID 63253370
N-(2-cyanoethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]acetamide
CID 106717415
N-(2-cyanoethyl)-2-(2-oxopyrimidin-1-yl)acetamide
CID 115580749
N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide
CID 103510931
ethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344908
N-(2-cyanoethyl)-2-(3-methyl-2-oxo-1-pyridinyl)acetamide
CID 116621485

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide (CID 116626783) is N-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide is Cn1cnn(CC(=O)NCCC#N)c1=O.
What is the InChIKey of N-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
The InChIKey is WHTNICDHRICZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2/c1-12-6-11-13(8(12)15)5-7(14)10-4-2-3-9/h6H,2,4-5H2,1H3,(H,10,14).
What are the key properties of N-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
N-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide has a molecular weight of 209.21 g/mol, XLogP of -1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 116626783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).