N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide

C16H19N7O — CID 166416441

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
SMILESC#CCCC1(CCNC(=O)Cc2nc3nc(C)cc(C)n3n2)N=N1
InChIInChI=1S/C16H19N7O/c1-4-5-6-16(21-22-16)7-8-17-14(24)10-13-19-15-18-11(2)9-12(3)23(15)20-13/h1,9H,5-8,10H2,2-3H3,(H,17,24)
InChIKeyHTKJXOMZLXTWIP-UHFFFAOYSA-N
MW325.38 g/mol
LogP1.37
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide (PubChem CID 166416441) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
PubChem CID166416441
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
SMILESC#CCCC1(CCNC(=O)Cc2nc3nc(C)cc(C)n3n2)N=N1
InChIInChI=1S/C16H19N7O/c1-4-5-6-16(21-22-16)7-8-17-14(24)10-13-19-15-18-11(2)9-12(3)23(15)20-13/h1,9H,5-8,10H2,2-3H3,(H,17,24)
InChIKeyHTKJXOMZLXTWIP-UHFFFAOYSA-N
XLogP1.37
TPSA96.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-hydroxyethyl)acetamide
CID 110893825
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 166416469
N-[(2-chlorophenyl)methyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 3390597
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,8-dichloroimidazo[1,2-a]pyridin-2-yl)acetamide
CID 167860410
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 86285398
N-cycloheptyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 3242709
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]acetamide
CID 50950633
4-[[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]methyl]oxane-4-carboxamide
CID 56796991
N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide
CID 146149809
N-(2-hydroxyethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 43393604
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide
CID 119068950
5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 609815

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide (CID 166416441) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide is C#CCCC1(CCNC(=O)Cc2nc3nc(C)cc(C)n3n2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The InChIKey is HTKJXOMZLXTWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O/c1-4-5-6-16(21-22-16)7-8-17-14(24)10-13-19-15-18-11(2)9-12(3)23(15)20-13/h1,9H,5-8,10H2,2-3H3,(H,17,24).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide has a molecular weight of 325.38 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide is sourced from PubChem (CID 166416441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).