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

C18H19N5O4 — CID 12991049

IUPAC2-methoxy-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESCOc1cc(-c2nc(-c3ccc(OCC(C)C)c([N+](=O)[O-])c3)n[nH]2)ccn1
InChIInChI=1S/C18H19N5O4/c1-11(2)10-27-15-5-4-12(8-14(15)23(24)25)17-20-18(22-21-17)13-6-7-19-16(9-13)26-3/h4-9,11H,10H2,1-3H3,(H,20,21,22)
InChIKeyIQXJSUYYNXSHFJ-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.49
Rot. Bonds7

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

2-methoxy-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 12991049) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-methoxy-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name2-methoxy-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID12991049
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name2-methoxy-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESCOc1cc(-c2nc(-c3ccc(OCC(C)C)c([N+](=O)[O-])c3)n[nH]2)ccn1
InChIInChI=1S/C18H19N5O4/c1-11(2)10-27-15-5-4-12(8-14(15)23(24)25)17-20-18(22-21-17)13-6-7-19-16(9-13)26-3/h4-9,11H,10H2,1-3H3,(H,20,21,22)
InChIKeyIQXJSUYYNXSHFJ-UHFFFAOYSA-N
XLogP3.49
TPSA116.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

4-(3-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl)-2-methylpyridine
CID 10286846
2-chloro-4-(5-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl)pyridine
CID 12991042
4-(3-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl)pyridine
CID 12991055
4-(3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl)-2-methylpyridine
CID 22032889
4-(3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl)pyridine
CID 46882218
3-(5-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl)pyridine
CID 22032897
2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
CID 2501103
2-(5-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl)pyridine
CID 22032894
3-[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]pyridine
CID 20285802
2-chloro-4-(5-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl)-6-methylpyridine
CID 44570061
(Z)-2-(5-benzyloxy-2-pyridyl)-1-(1H-1,2,4-triazol-3-yl)ethenol
CID 135511136
4-(5-(3,4-diethoxyphenyl)-4H-1,2,4-triazol-3-yl)pyridine
CID 25110284

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 2-methoxy-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine (CID 12991049) is 2-methoxy-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 2-methoxy-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 2-methoxy-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine is COc1cc(-c2nc(-c3ccc(OCC(C)C)c([N+](=O)[O-])c3)n[nH]2)ccn1.
What is the InChIKey of 2-methoxy-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is IQXJSUYYNXSHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c1-11(2)10-27-15-5-4-12(8-14(15)23(24)25)17-20-18(22-21-17)13-6-7-19-16(9-13)26-3/h4-9,11H,10H2,1-3H3,(H,20,21,22).
What are the key properties of 2-methoxy-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
2-methoxy-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 369.38 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 12991049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).