5-but-3-ynyl-1-(4-nitrophenyl)triazole

C12H10N4O2 — CID 134867120

IUPAC5-but-3-ynyl-1-(4-nitrophenyl)triazole
SMILESC#CCCc1cnnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O2/c1-2-3-4-12-9-13-14-15(12)10-5-7-11(8-6-10)16(17)18/h1,5-9H,3-4H2
InChIKeyYTQJLGJQJRWDAY-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.74
Rot. Bonds4

About 5-but-3-ynyl-1-(4-nitrophenyl)triazole

5-but-3-ynyl-1-(4-nitrophenyl)triazole (PubChem CID 134867120) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 5-but-3-ynyl-1-(4-nitrophenyl)triazole.

Molecular Properties

Compound Name5-but-3-ynyl-1-(4-nitrophenyl)triazole
PubChem CID134867120
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name5-but-3-ynyl-1-(4-nitrophenyl)triazole
SMILESC#CCCc1cnnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O2/c1-2-3-4-12-9-13-14-15(12)10-5-7-11(8-6-10)16(17)18/h1,5-9H,3-4H2
InChIKeyYTQJLGJQJRWDAY-UHFFFAOYSA-N
XLogP1.74
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-but-3-ynyl-1-(4-nitrophenyl)triazole 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

5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole
CID 71654486
1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-N-[(3-phenyltriazol-4-yl)methoxy]methanimine
CID 172654174
5-(4-nitrophenyl)-1-(3,4,5-triethylphenyl)triazole
CID 59430215
N-[(3-methyltriazol-4-yl)methyl]-4-nitroaniline
CID 113483011
5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
CID 2748762
1-(4-nitrophenyl)-5-(2,3,4,5-tetramethoxyphenyl)triazole
CID 59430032
[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine
CID 54945175
5-nitro-1-prop-2-ynyltriazole
CID 45091775
2-[1-(4-nitrophenyl)tetrazol-5-yl]acetamide
CID 3054060
4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline
CID 57134720
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
N-[(4-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656454

Frequently Asked Questions

What is the IUPAC name of 5-but-3-ynyl-1-(4-nitrophenyl)triazole?
The IUPAC name of 5-but-3-ynyl-1-(4-nitrophenyl)triazole (CID 134867120) is 5-but-3-ynyl-1-(4-nitrophenyl)triazole.
What is the SMILES notation for 5-but-3-ynyl-1-(4-nitrophenyl)triazole?
The canonical SMILES for 5-but-3-ynyl-1-(4-nitrophenyl)triazole is C#CCCc1cnnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-but-3-ynyl-1-(4-nitrophenyl)triazole?
The InChIKey is YTQJLGJQJRWDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-2-3-4-12-9-13-14-15(12)10-5-7-11(8-6-10)16(17)18/h1,5-9H,3-4H2.
What are the key properties of 5-but-3-ynyl-1-(4-nitrophenyl)triazole?
5-but-3-ynyl-1-(4-nitrophenyl)triazole has a molecular weight of 242.24 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-ynyl-1-(4-nitrophenyl)triazole is sourced from PubChem (CID 134867120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).