N-but-3-yn-2-yl-3-(triazol-1-yl)propanamide

C9H12N4O — CID 114389728

IUPACN-but-3-yn-2-yl-3-(triazol-1-yl)propanamide
SMILESC#CC(C)NC(=O)CCn1ccnn1
InChIInChI=1S/C9H12N4O/c1-3-8(2)11-9(14)4-6-13-7-5-10-12-13/h1,5,7-8H,4,6H2,2H3,(H,11,14)
InChIKeyLEEISHYCEBDZHY-UHFFFAOYSA-N
MW192.22 g/mol
LogP-0.19
Rot. Bonds4

About N-but-3-yn-2-yl-3-(triazol-1-yl)propanamide

N-but-3-yn-2-yl-3-(triazol-1-yl)propanamide (PubChem CID 114389728) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is N-but-3-yn-2-yl-3-(triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-3-(triazol-1-yl)propanamide
PubChem CID114389728
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC NameN-but-3-yn-2-yl-3-(triazol-1-yl)propanamide
SMILESC#CC(C)NC(=O)CCn1ccnn1
InChIInChI=1S/C9H12N4O/c1-3-8(2)11-9(14)4-6-13-7-5-10-12-13/h1,5,7-8H,4,6H2,2H3,(H,11,14)
InChIKeyLEEISHYCEBDZHY-UHFFFAOYSA-N
XLogP-0.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 5-0.19
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

N-but-3-yn-2-yl-3-pyrazol-1-ylpropanamide
CID 114390009
2-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 43211063
methyl 3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoate
CID 43423188
N-[(2R)-1-hydroxybutan-2-yl]-3-(triazol-1-yl)propanamide
CID 103920188
2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380996
N-[2-methyl-3-(methylamino)propyl]-3-(triazol-1-yl)propanamide
CID 81479457
4-methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
CID 43107767
2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid
CID 104682582
N-propan-2-yl-2-(triazol-1-yl)acetamide
CID 79807214
N-(1-amino-2-methylpropan-2-yl)-3-(triazol-1-yl)propanamide
CID 63193740
N-but-3-yn-2-yl-4-hydroxypentanamide
CID 114420373
N-(3-methylbutan-2-yl)-2-[3-(triazol-1-yl)propylamino]acetamide
CID 113412705

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-3-(triazol-1-yl)propanamide?
The IUPAC name of N-but-3-yn-2-yl-3-(triazol-1-yl)propanamide (CID 114389728) is N-but-3-yn-2-yl-3-(triazol-1-yl)propanamide.
What is the SMILES notation for N-but-3-yn-2-yl-3-(triazol-1-yl)propanamide?
The canonical SMILES for N-but-3-yn-2-yl-3-(triazol-1-yl)propanamide is C#CC(C)NC(=O)CCn1ccnn1.
What is the InChIKey of N-but-3-yn-2-yl-3-(triazol-1-yl)propanamide?
The InChIKey is LEEISHYCEBDZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-3-8(2)11-9(14)4-6-13-7-5-10-12-13/h1,5,7-8H,4,6H2,2H3,(H,11,14).
What are the key properties of N-but-3-yn-2-yl-3-(triazol-1-yl)propanamide?
N-but-3-yn-2-yl-3-(triazol-1-yl)propanamide has a molecular weight of 192.22 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-3-(triazol-1-yl)propanamide is sourced from PubChem (CID 114389728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).