4-[3-(4-butoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine

C17H17N5O3 — CID 22032899

IUPAC4-[3-(4-butoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine
SMILESCCCCOc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O3/c1-2-3-10-25-15-5-4-13(11-14(15)22(23)24)17-19-16(20-21-17)12-6-8-18-9-7-12/h4-9,11H,2-3,10H2,1H3,(H,19,20,21)
InChIKeyJXEBJPBGKDRMPY-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.62
Rot. Bonds7

About 4-[3-(4-butoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine

4-[3-(4-butoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 22032899) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 4-[3-(4-butoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name4-[3-(4-butoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID22032899
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name4-[3-(4-butoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine
SMILESCCCCOc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O3/c1-2-3-10-25-15-5-4-13(11-14(15)22(23)24)17-19-16(20-21-17)12-6-8-18-9-7-12/h4-9,11H,2-3,10H2,1H3,(H,19,20,21)
InChIKeyJXEBJPBGKDRMPY-UHFFFAOYSA-N
XLogP3.62
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-[3-(4-butoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 4-[3-(4-butoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine (CID 22032899) is 4-[3-(4-butoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 4-[3-(4-butoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 4-[3-(4-butoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine is CCCCOc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-(4-butoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is JXEBJPBGKDRMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-2-3-10-25-15-5-4-13(11-14(15)22(23)24)17-19-16(20-21-17)12-6-8-18-9-7-12/h4-9,11H,2-3,10H2,1H3,(H,19,20,21).
What are the key properties of 4-[3-(4-butoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine?
4-[3-(4-butoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 339.36 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-butoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 22032899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).