N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide

C18H20N6O — CID 166416650

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide
SMILESC#CCCC1(CCNC(=O)Cc2nnc(-c3ccccc3)n2C)N=N1
InChIInChI=1S/C18H20N6O/c1-3-4-10-18(22-23-18)11-12-19-16(25)13-15-20-21-17(24(15)2)14-8-6-5-7-9-14/h1,5-9H,4,10-13H2,2H3,(H,19,25)
InChIKeyKIICROROFDABSX-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.11
Rot. Bonds8

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide (PubChem CID 166416650) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide
PubChem CID166416650
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide
SMILESC#CCCC1(CCNC(=O)Cc2nnc(-c3ccccc3)n2C)N=N1
InChIInChI=1S/C18H20N6O/c1-3-4-10-18(22-23-18)11-12-19-16(25)13-15-20-21-17(24(15)2)14-8-6-5-7-9-14/h1,5-9H,4,10-13H2,2H3,(H,19,25)
InChIKeyKIICROROFDABSX-UHFFFAOYSA-N
XLogP2.11
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide
CID 154775706
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 167857088
(3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-ethoxyphenyl)propanamide
CID 166430328
1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide
CID 167828326
1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide
CID 167921988
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 166416546
N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 146126691
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide
CID 166419172
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide
CID 167842755
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
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-phenylethyl)pyrazole-3-carboxamide
CID 166416703

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide (CID 166416650) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide is C#CCCC1(CCNC(=O)Cc2nnc(-c3ccccc3)n2C)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide?
The InChIKey is KIICROROFDABSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-3-4-10-18(22-23-18)11-12-19-16(25)13-15-20-21-17(24(15)2)14-8-6-5-7-9-14/h1,5-9H,4,10-13H2,2H3,(H,19,25).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide has a molecular weight of 336.40 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 166416650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).