1-(azidomethyl)-4-nitrobenzene;2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethanol;but-3-yn-1-ol;methane;2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanol

C34H40N14O7 — CID 158730993

IUPAC1-(azidomethyl)-4-nitrobenzene;2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethanol;but-3-yn-1-ol;methane;2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanol
SMILESC.C#CCCO.O=[N+]([O-])c1ccc(Cn2cc(CCO)nn2)cc1.[N-]=[N+]=NCc1ccc([N+](=O)[O-])cc1.[N-]=[N+]=Nc1ccc(Cn2cc(CCO)nn2)cc1
InChIInChI=1S/C11H12N6O.C11H12N4O3.C7H6N4O2.C4H6O.CH4/c12-15-13-10-3-1-9(2-4-10)7-17-8-11(5-6-18)14-16-17;16-6-5-10-8-14(13-12-10)7-9-1-3-11(4-2-9)15(17)18;8-10-9-5-6-1-3-7(4-2-6)11(12)13;1-2-3-4-5;/h1-4,8,18H,5-7H2;1-4,8,16H,5-7H2;1-4H,5H2;1,5H,3-4H2;1H4
InChIKeyHDTFXIJWBVVAIA-UHFFFAOYSA-N
MW756.78 g/mol
LogP5.62
Rot. Bonds14

About 1-(azidomethyl)-4-nitrobenzene;2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethanol;but-3-yn-1-ol;methane;2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanol

1-(azidomethyl)-4-nitrobenzene;2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethanol;but-3-yn-1-ol;methane;2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanol (PubChem CID 158730993) has the molecular formula C34H40N14O7 and a molecular weight of 756.78 g/mol. Its IUPAC name is 1-(azidomethyl)-4-nitrobenzene;2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethanol;but-3-yn-1-ol;methane;2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name1-(azidomethyl)-4-nitrobenzene;2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethanol;but-3-yn-1-ol;methane;2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanol
PubChem CID158730993
Molecular FormulaC34H40N14O7
Molecular Weight756.78 g/mol
Exact Mass756.32
IUPAC Name1-(azidomethyl)-4-nitrobenzene;2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethanol;but-3-yn-1-ol;methane;2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanol
SMILESC.C#CCCO.O=[N+]([O-])c1ccc(Cn2cc(CCO)nn2)cc1.[N-]=[N+]=NCc1ccc([N+](=O)[O-])cc1.[N-]=[N+]=Nc1ccc(Cn2cc(CCO)nn2)cc1
InChIInChI=1S/C11H12N6O.C11H12N4O3.C7H6N4O2.C4H6O.CH4/c12-15-13-10-3-1-9(2-4-10)7-17-8-11(5-6-18)14-16-17;16-6-5-10-8-14(13-12-10)7-9-1-3-11(4-2-9)15(17)18;8-10-9-5-6-1-3-7(4-2-6)11(12)13;1-2-3-4-5;/h1-4,8,18H,5-7H2;1-4,8,16H,5-7H2;1-4H,5H2;1,5H,3-4H2;1H4
InChIKeyHDTFXIJWBVVAIA-UHFFFAOYSA-N
XLogP5.62
TPSA305.91 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.78
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-4-nitrobenzene;2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethanol;but-3-yn-1-ol;methane;2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanol?
The IUPAC name of 1-(azidomethyl)-4-nitrobenzene;2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethanol;but-3-yn-1-ol;methane;2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanol (CID 158730993) is 1-(azidomethyl)-4-nitrobenzene;2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethanol;but-3-yn-1-ol;methane;2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanol.
What is the SMILES notation for 1-(azidomethyl)-4-nitrobenzene;2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethanol;but-3-yn-1-ol;methane;2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanol?
The canonical SMILES for 1-(azidomethyl)-4-nitrobenzene;2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethanol;but-3-yn-1-ol;methane;2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanol is C.C#CCCO.O=[N+]([O-])c1ccc(Cn2cc(CCO)nn2)cc1.[N-]=[N+]=NCc1ccc([N+](=O)[O-])cc1.[N-]=[N+]=Nc1ccc(Cn2cc(CCO)nn2)cc1.
What is the InChIKey of 1-(azidomethyl)-4-nitrobenzene;2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethanol;but-3-yn-1-ol;methane;2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanol?
The InChIKey is HDTFXIJWBVVAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O.C11H12N4O3.C7H6N4O2.C4H6O.CH4/c12-15-13-10-3-1-9(2-4-10)7-17-8-11(5-6-18)14-16-17;16-6-5-10-8-14(13-12-10)7-9-1-3-11(4-2-9)15(17)18;8-10-9-5-6-1-3-7(4-2-6)11(12)13;1-2-3-4-5;/h1-4,8,18H,5-7H2;1-4,8,16H,5-7H2;1-4H,5H2;1,5H,3-4H2;1H4.
What are the key properties of 1-(azidomethyl)-4-nitrobenzene;2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethanol;but-3-yn-1-ol;methane;2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanol?
1-(azidomethyl)-4-nitrobenzene;2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethanol;but-3-yn-1-ol;methane;2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanol has a molecular weight of 756.78 g/mol, XLogP of 5.62, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-4-nitrobenzene;2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethanol;but-3-yn-1-ol;methane;2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanol is sourced from PubChem (CID 158730993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).