3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide

C16H16N6O — CID 166417934

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide
SMILESC#CCCC1(CCC(=O)Nc2nncn2-c2ccccc2)N=N1
InChIInChI=1S/C16H16N6O/c1-2-3-10-16(20-21-16)11-9-14(23)18-15-19-17-12-22(15)13-7-5-4-6-8-13/h1,4-8,12H,3,9-11H2,(H,18,19,23)
InChIKeyVSQAYXLSMCZOGU-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.56
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide (PubChem CID 166417934) has the molecular formula C16H16N6O and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide
PubChem CID166417934
Molecular FormulaC16H16N6O
Molecular Weight308.34 g/mol
Exact Mass308.14
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide
SMILESC#CCCC1(CCC(=O)Nc2nncn2-c2ccccc2)N=N1
InChIInChI=1S/C16H16N6O/c1-2-3-10-16(20-21-16)11-9-14(23)18-15-19-17-12-22(15)13-7-5-4-6-8-13/h1,4-8,12H,3,9-11H2,(H,18,19,23)
InChIKeyVSQAYXLSMCZOGU-UHFFFAOYSA-N
XLogP2.56
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.56
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

3-(3-but-3-ynyldiazirin-3-yl)-N-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)propanamide
CID 166417624
1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid
CID 154772233
N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 167831893
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid
CID 154772238
3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide
CID 166417896
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide
CID 166429773
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide
CID 166409429
(E)-4-fluoro-N-(4-phenyl-1,2,4-triazol-3-yl)but-2-enamide
CID 167841210
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide
CID 166417757
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazol-4-yl]propanamide
CID 167875621
N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166429464

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide (CID 166417934) is 3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide is C#CCCC1(CCC(=O)Nc2nncn2-c2ccccc2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide?
The InChIKey is VSQAYXLSMCZOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c1-2-3-10-16(20-21-16)11-9-14(23)18-15-19-17-12-22(15)13-7-5-4-6-8-13/h1,4-8,12H,3,9-11H2,(H,18,19,23).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide has a molecular weight of 308.34 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide is sourced from PubChem (CID 166417934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).