4-[2-(5-phenyltriazol-1-yl)ethyl]pyridine;2,4,6-trinitrophenol

C21H17N7O7 — CID 44887975

IUPAC4-[2-(5-phenyltriazol-1-yl)ethyl]pyridine;2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1ccc(-c2cnnn2CCc2ccncc2)cc1
InChIInChI=1S/C15H14N4.C6H3N3O7/c1-2-4-14(5-3-1)15-12-17-18-19(15)11-8-13-6-9-16-10-7-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-7,9-10,12H,8,11H2;1-2,10H
InChIKeyGULSMHBLTSWFGE-UHFFFAOYSA-N
MW479.41 g/mol
LogP3.70
Rot. Bonds7

About 4-[2-(5-phenyltriazol-1-yl)ethyl]pyridine;2,4,6-trinitrophenol

4-[2-(5-phenyltriazol-1-yl)ethyl]pyridine;2,4,6-trinitrophenol (PubChem CID 44887975) has the molecular formula C21H17N7O7 and a molecular weight of 479.41 g/mol. Its IUPAC name is 4-[2-(5-phenyltriazol-1-yl)ethyl]pyridine;2,4,6-trinitrophenol.

Molecular Properties

Compound Name4-[2-(5-phenyltriazol-1-yl)ethyl]pyridine;2,4,6-trinitrophenol
PubChem CID44887975
Molecular FormulaC21H17N7O7
Molecular Weight479.41 g/mol
Exact Mass479.12
IUPAC Name4-[2-(5-phenyltriazol-1-yl)ethyl]pyridine;2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1ccc(-c2cnnn2CCc2ccncc2)cc1
InChIInChI=1S/C15H14N4.C6H3N3O7/c1-2-4-14(5-3-1)15-12-17-18-19(15)11-8-13-6-9-16-10-7-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-7,9-10,12H,8,11H2;1-2,10H
InChIKeyGULSMHBLTSWFGE-UHFFFAOYSA-N
XLogP3.70
TPSA193.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 4-[2-(5-phenyltriazol-1-yl)ethyl]pyridine;2,4,6-trinitrophenol?
The IUPAC name of 4-[2-(5-phenyltriazol-1-yl)ethyl]pyridine;2,4,6-trinitrophenol (CID 44887975) is 4-[2-(5-phenyltriazol-1-yl)ethyl]pyridine;2,4,6-trinitrophenol.
What is the SMILES notation for 4-[2-(5-phenyltriazol-1-yl)ethyl]pyridine;2,4,6-trinitrophenol?
The canonical SMILES for 4-[2-(5-phenyltriazol-1-yl)ethyl]pyridine;2,4,6-trinitrophenol is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1ccc(-c2cnnn2CCc2ccncc2)cc1.
What is the InChIKey of 4-[2-(5-phenyltriazol-1-yl)ethyl]pyridine;2,4,6-trinitrophenol?
The InChIKey is GULSMHBLTSWFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4.C6H3N3O7/c1-2-4-14(5-3-1)15-12-17-18-19(15)11-8-13-6-9-16-10-7-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-7,9-10,12H,8,11H2;1-2,10H.
What are the key properties of 4-[2-(5-phenyltriazol-1-yl)ethyl]pyridine;2,4,6-trinitrophenol?
4-[2-(5-phenyltriazol-1-yl)ethyl]pyridine;2,4,6-trinitrophenol has a molecular weight of 479.41 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-phenyltriazol-1-yl)ethyl]pyridine;2,4,6-trinitrophenol is sourced from PubChem (CID 44887975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).