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

C11H17N5O — CID 47125315

IUPAC2-(3-cyano-1,2,4-triazol-4-yl)-N-hexylacetamide
SMILESCCCCCCNC(=O)Cn1cnnc1C#N
InChIInChI=1S/C11H17N5O/c1-2-3-4-5-6-13-11(17)8-16-9-14-15-10(16)7-12/h9H,2-6,8H2,1H3,(H,13,17)
InChIKeyITYDETYHVLBODP-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.85
Rot. Bonds7

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

2-(3-cyano-1,2,4-triazol-4-yl)-N-hexylacetamide (PubChem CID 47125315) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(3-cyano-1,2,4-triazol-4-yl)-N-hexylacetamide.

Molecular Properties

Compound Name2-(3-cyano-1,2,4-triazol-4-yl)-N-hexylacetamide
PubChem CID47125315
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name2-(3-cyano-1,2,4-triazol-4-yl)-N-hexylacetamide
SMILESCCCCCCNC(=O)Cn1cnnc1C#N
InChIInChI=1S/C11H17N5O/c1-2-3-4-5-6-13-11(17)8-16-9-14-15-10(16)7-12/h9H,2-6,8H2,1H3,(H,13,17)
InChIKeyITYDETYHVLBODP-UHFFFAOYSA-N
XLogP0.85
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
CID 47138375
2-cyano-N-icosylacetamide
CID 87316751
2-(3-cyano-1,2,4-triazol-4-yl)-N-(cyclohexylcarbamoyl)acetamide
CID 47120538
N-tetradecylpentanamide
CID 87172595
2-(1,3-dioxoisoindol-2-yl)-N-octadecylacetamide
CID 177420701
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylacetamide
CID 19518003
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-hexylacetamide
CID 19523586
N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522099
2-(4-cyanophenoxy)-N-hexylacetamide
CID 9012992
N-[7-(pentanoylamino)heptyl]pentanamide
CID 4139658
[2-(hexylamino)-2-oxoethyl]-[2-[2-[[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]acetyl]amino]ethylamino]-2-oxoethyl]-dimethylazanium
CID 122232071
N-hexyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519068

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1,2,4-triazol-4-yl)-N-hexylacetamide?
The IUPAC name of 2-(3-cyano-1,2,4-triazol-4-yl)-N-hexylacetamide (CID 47125315) is 2-(3-cyano-1,2,4-triazol-4-yl)-N-hexylacetamide.
What is the SMILES notation for 2-(3-cyano-1,2,4-triazol-4-yl)-N-hexylacetamide?
The canonical SMILES for 2-(3-cyano-1,2,4-triazol-4-yl)-N-hexylacetamide is CCCCCCNC(=O)Cn1cnnc1C#N.
What is the InChIKey of 2-(3-cyano-1,2,4-triazol-4-yl)-N-hexylacetamide?
The InChIKey is ITYDETYHVLBODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-2-3-4-5-6-13-11(17)8-16-9-14-15-10(16)7-12/h9H,2-6,8H2,1H3,(H,13,17).
What are the key properties of 2-(3-cyano-1,2,4-triazol-4-yl)-N-hexylacetamide?
2-(3-cyano-1,2,4-triazol-4-yl)-N-hexylacetamide has a molecular weight of 235.29 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1,2,4-triazol-4-yl)-N-hexylacetamide is sourced from PubChem (CID 47125315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).