N-(2-cyanoethyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide

C8H8N6O — CID 47138375

IUPACN-(2-cyanoethyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
SMILESN#CCCNC(=O)Cn1cnnc1C#N
InChIInChI=1S/C8H8N6O/c9-2-1-3-11-8(15)5-14-6-12-13-7(14)4-10/h6H,1,3,5H2,(H,11,15)
InChIKeyDOQDCBAGCXAWTR-UHFFFAOYSA-N
MW204.19 g/mol
LogP-0.82
Rot. Bonds4

About N-(2-cyanoethyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide

N-(2-cyanoethyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide (PubChem CID 47138375) has the molecular formula C8H8N6O and a molecular weight of 204.19 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
PubChem CID47138375
Molecular FormulaC8H8N6O
Molecular Weight204.19 g/mol
Exact Mass204.08
IUPAC NameN-(2-cyanoethyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
SMILESN#CCCNC(=O)Cn1cnnc1C#N
InChIInChI=1S/C8H8N6O/c9-2-1-3-11-8(15)5-14-6-12-13-7(14)4-10/h6H,1,3,5H2,(H,11,15)
InChIKeyDOQDCBAGCXAWTR-UHFFFAOYSA-N
XLogP-0.82
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 5-0.82
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

2-(3-cyano-1,2,4-triazol-4-yl)-N-hexylacetamide
CID 47125315
N-[2-(4-chlorophenoxy)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
CID 51264015
methyl 2-(3-cyano-1,2,4-triazol-4-yl)acetate
CID 131154678
2-(3-cyano-1,2,4-triazol-4-yl)-N-(cyclohexylcarbamoyl)acetamide
CID 47120538
N-(2-cyanoethyl)-2-(2-oxopyrimidin-1-yl)acetamide
CID 115580749
2-(4-aminoimidazol-1-yl)-N-(2-cyanoethyl)acetamide
CID 165473943
N-(3-chloro-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
CID 47120491
N-(2-cyanoethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]acetamide
CID 106717415
N-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 116626783
N-(2-cyanoethyl)-2-(3-methyl-2-oxo-1-pyridinyl)acetamide
CID 116621485
2-[2-[(tert-butylamino)methyl]imidazol-1-yl]-N-(2-cyanoethyl)acetamide
CID 62223247
2-[4-(aminomethyl)pyrazol-1-yl]-N-(2-cyanoethyl)acetamide
CID 63253370

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide (CID 47138375) is N-(2-cyanoethyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide is N#CCCNC(=O)Cn1cnnc1C#N.
What is the InChIKey of N-(2-cyanoethyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide?
The InChIKey is DOQDCBAGCXAWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O/c9-2-1-3-11-8(15)5-14-6-12-13-7(14)4-10/h6H,1,3,5H2,(H,11,15).
What are the key properties of N-(2-cyanoethyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide?
N-(2-cyanoethyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide has a molecular weight of 204.19 g/mol, XLogP of -0.82, 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-(3-cyano-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 47138375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).