1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid

C17H16N6O3 — CID 154772233

IUPAC1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid
SMILESC#CCCC1(CCC(=O)Nc2ccc(-n3cc(C(=O)O)nn3)cc2)N=N1
InChIInChI=1S/C17H16N6O3/c1-2-3-9-17(20-21-17)10-8-15(24)18-12-4-6-13(7-5-12)23-11-14(16(25)26)19-22-23/h1,4-7,11H,3,8-10H2,(H,18,24)(H,25,26)
InChIKeyAOJDLQXEYZURJE-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.26
Rot. Bonds8

About 1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid

1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid (PubChem CID 154772233) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid
PubChem CID154772233
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid
SMILESC#CCCC1(CCC(=O)Nc2ccc(-n3cc(C(=O)O)nn3)cc2)N=N1
InChIInChI=1S/C17H16N6O3/c1-2-3-9-17(20-21-17)10-8-15(24)18-12-4-6-13(7-5-12)23-11-14(16(25)26)19-22-23/h1,4-7,11H,3,8-10H2,(H,18,24)(H,25,26)
InChIKeyAOJDLQXEYZURJE-UHFFFAOYSA-N
XLogP2.26
TPSA121.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]phenyl]triazole-4-carboxamide
CID 166423135
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide
CID 166423141
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 166417680
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide
CID 166417934
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-methyl-4-morpholin-4-ylphenyl)propanamide
CID 154771793
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide
CID 166409456
N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166429464
4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 166417842
N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166417884
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'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide
CID 166417596

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid (CID 154772233) is 1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid is C#CCCC1(CCC(=O)Nc2ccc(-n3cc(C(=O)O)nn3)cc2)N=N1.
What is the InChIKey of 1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid?
The InChIKey is AOJDLQXEYZURJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3/c1-2-3-9-17(20-21-17)10-8-15(24)18-12-4-6-13(7-5-12)23-11-14(16(25)26)19-22-23/h1,4-7,11H,3,8-10H2,(H,18,24)(H,25,26).
What are the key properties of 1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid?
1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid has a molecular weight of 352.35 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 154772233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).