N-hex-1-yn-3-yl-2-(1,2,4-triazol-1-yl)acetamide

C10H14N4O — CID 103529009

IUPACN-hex-1-yn-3-yl-2-(1,2,4-triazol-1-yl)acetamide
SMILESC#CC(CCC)NC(=O)Cn1cncn1
InChIInChI=1S/C10H14N4O/c1-3-5-9(4-2)13-10(15)6-14-8-11-7-12-14/h2,7-9H,3,5-6H2,1H3,(H,13,15)
InChIKeyAPALUYYGXIABFZ-UHFFFAOYSA-N
MW206.25 g/mol
LogP0.20
Rot. Bonds5

About N-hex-1-yn-3-yl-2-(1,2,4-triazol-1-yl)acetamide

N-hex-1-yn-3-yl-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 103529009) has the molecular formula C10H14N4O and a molecular weight of 206.25 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID103529009
Molecular FormulaC10H14N4O
Molecular Weight206.25 g/mol
Exact Mass206.12
IUPAC NameN-hex-1-yn-3-yl-2-(1,2,4-triazol-1-yl)acetamide
SMILESC#CC(CCC)NC(=O)Cn1cncn1
InChIInChI=1S/C10H14N4O/c1-3-5-9(4-2)13-10(15)6-14-8-11-7-12-14/h2,7-9H,3,5-6H2,1H3,(H,13,15)
InChIKeyAPALUYYGXIABFZ-UHFFFAOYSA-N
XLogP0.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 106232905
N-[1-(3,4-dichlorophenyl)butyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 56822052
2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide
CID 136576473
2-methyl-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid
CID 65285659
N-(2-aminobutyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 63730542
N-hex-1-yn-3-yl-4-hydroxybutanamide
CID 106233004
N-(4-hydroxypentyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 107300236
N-[(1S)-2-ethyl-1-thiophen-2-ylbutyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 94635884
N-(1-hydroxypentan-3-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 115735088
N-hex-1-yn-3-ylhept-6-ynamide
CID 103528473
N-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 130626359
2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid
CID 113308433

Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-hex-1-yn-3-yl-2-(1,2,4-triazol-1-yl)acetamide (CID 103529009) is N-hex-1-yn-3-yl-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-hex-1-yn-3-yl-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-hex-1-yn-3-yl-2-(1,2,4-triazol-1-yl)acetamide is C#CC(CCC)NC(=O)Cn1cncn1.
What is the InChIKey of N-hex-1-yn-3-yl-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is APALUYYGXIABFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O/c1-3-5-9(4-2)13-10(15)6-14-8-11-7-12-14/h2,7-9H,3,5-6H2,1H3,(H,13,15).
What are the key properties of N-hex-1-yn-3-yl-2-(1,2,4-triazol-1-yl)acetamide?
N-hex-1-yn-3-yl-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 206.25 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-yl-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 103529009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).