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

C17H17N5O3 — CID 12991055

IUPAC4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESCC(C)COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O3/c1-11(2)10-25-15-4-3-13(9-14(15)22(23)24)17-19-16(20-21-17)12-5-7-18-8-6-12/h3-9,11H,10H2,1-2H3,(H,19,20,21)
InChIKeyGJUQULNTUDILRT-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.48
Rot. Bonds6

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

4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 12991055) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID12991055
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESCC(C)COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O3/c1-11(2)10-25-15-4-3-13(9-14(15)22(23)24)17-19-16(20-21-17)12-5-7-18-8-6-12/h3-9,11H,10H2,1-2H3,(H,19,20,21)
InChIKeyGJUQULNTUDILRT-UHFFFAOYSA-N
XLogP3.48
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.48
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
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
2-isobutoxy-5-(5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl)benzonitrile
CID 12991050
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-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 86072887
2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
CID 2501103
4-(5-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl)-2-methoxypyridine
CID 12991049
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine (CID 12991055) is 4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine is CC(C)COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is GJUQULNTUDILRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-11(2)10-25-15-4-3-13(9-14(15)22(23)24)17-19-16(20-21-17)12-5-7-18-8-6-12/h3-9,11H,10H2,1-2H3,(H,19,20,21).
What are the key properties of 4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 339.36 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 12991055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).