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

C18H19N5O3 — CID 10286846

IUPAC2-methyl-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESCc1cc(-c2nc(-c3ccc(OCC(C)C)c([N+](=O)[O-])c3)n[nH]2)ccn1
InChIInChI=1S/C18H19N5O3/c1-11(2)10-26-16-5-4-13(9-15(16)23(24)25)17-20-18(22-21-17)14-6-7-19-12(3)8-14/h4-9,11H,10H2,1-3H3,(H,20,21,22)
InChIKeyJFWHHTICZZBWDL-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.79
Rot. Bonds6

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

2-methyl-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 10286846) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-methyl-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name2-methyl-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID10286846
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name2-methyl-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESCc1cc(-c2nc(-c3ccc(OCC(C)C)c([N+](=O)[O-])c3)n[nH]2)ccn1
InChIInChI=1S/C18H19N5O3/c1-11(2)10-26-16-5-4-13(9-15(16)23(24)25)17-20-18(22-21-17)14-6-7-19-12(3)8-14/h4-9,11H,10H2,1-3H3,(H,20,21,22)
InChIKeyJFWHHTICZZBWDL-UHFFFAOYSA-N
XLogP3.79
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-isobutoxy-5-(5-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-3-yl)benzonitrile
CID 9905684
2-chloro-4-(5-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl)pyridine
CID 12991042
2-(2-methoxyethoxy)-5-(5-(2-methylpyridin-4-yl)-2H-1,2,4-triazol-3-yl)benzonitrile
CID 12991045
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
2-(2-(2-methoxyethoxy)ethoxy)-5-(3-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl)benzonitrile
CID 25181455
2-(2-(2-butoxyethoxy)ethoxy)-5-(5-(2-methylpyridin-4-yl)-2H-1,2,4-triazol-3-yl)benzonitrile
CID 44570022
4-(3-(6-isobutoxypyridin-3-yl)-1H-1,2,4-triazol-5-yl)-2-methylpyridine
CID 46882215
4-(3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl)pyridine
CID 46882218
2-isobutoxy-4-(3-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl)pyridine
CID 46882290
3-(5-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl)pyridine
CID 22032897
2-{3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-5-yl}pyridine
CID 2501099

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 2-methyl-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine (CID 10286846) is 2-methyl-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 2-methyl-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 2-methyl-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine is Cc1cc(-c2nc(-c3ccc(OCC(C)C)c([N+](=O)[O-])c3)n[nH]2)ccn1.
What is the InChIKey of 2-methyl-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is JFWHHTICZZBWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-11(2)10-26-16-5-4-13(9-15(16)23(24)25)17-20-18(22-21-17)14-6-7-19-12(3)8-14/h4-9,11H,10H2,1-3H3,(H,20,21,22).
What are the key properties of 2-methyl-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
2-methyl-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 353.38 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 10286846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).