3-[1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]triazol-4-yl]aniline

C21H19N5O — CID 155515100

IUPAC3-[1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]triazol-4-yl]aniline
SMILESCOc1ccc(-c2ccc(Cn3cc(-c4cccc(N)c4)nn3)cc2)cn1
InChIInChI=1S/C21H19N5O/c1-27-21-10-9-18(12-23-21)16-7-5-15(6-8-16)13-26-14-20(24-25-26)17-3-2-4-19(22)11-17/h2-12,14H,13,22H2,1H3
InChIKeyMIIRGIJHJBFFEA-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.65
Rot. Bonds5

About 3-[1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]triazol-4-yl]aniline

3-[1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]triazol-4-yl]aniline (PubChem CID 155515100) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-[1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]triazol-4-yl]aniline.

Molecular Properties

Compound Name3-[1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]triazol-4-yl]aniline
PubChem CID155515100
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name3-[1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]triazol-4-yl]aniline
SMILESCOc1ccc(-c2ccc(Cn3cc(-c4cccc(N)c4)nn3)cc2)cn1
InChIInChI=1S/C21H19N5O/c1-27-21-10-9-18(12-23-21)16-7-5-15(6-8-16)13-26-14-20(24-25-26)17-3-2-4-19(22)11-17/h2-12,14H,13,22H2,1H3
InChIKeyMIIRGIJHJBFFEA-UHFFFAOYSA-N
XLogP3.65
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[4-[[4-(3-Chlorophenyl)triazol-1-yl]methyl]phenyl]-2-methoxypyridine
CID 152346156
1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 16189779
2-Methoxy-5-[4-[[4-(4-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine
CID 155520839
N-[4-[1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]cyclopropanecarboxamide
CID 155536359
2-Methoxy-5-[4-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]phenyl]pyridine
CID 155544904
2-methoxy-5-(2-methyl-5-phenyl-1H-pyrrol-1-yl)pyridine
CID 742245
2-[2-(2''''-Methoxy-biphenyl-3-yl)-2H-tetrazol-5-yl]-pyridine
CID 10308678
2-[2-(2''''-Ethoxy-biphenyl-3-yl)-2H-tetrazol-5-yl]-pyridine
CID 44395630
2-[2-[3-(2-Methoxy-5-methylphenyl)phenyl]tetrazol-5-yl]pyridine
CID 44395665
3-(1-(4-(2-([1,1'-biphenyl]-2-yloxy)ethyl)benzyl)-1H-1,2,3-triazol-4-yl)pyridine
CID 86305277
3-[1-[2-[4-[(2-Phenylphenoxy)methyl]phenyl]ethyl]triazol-4-yl]pyridine
CID 86305278
3-[1-[4-[3-(2-Phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine
CID 86305328

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]triazol-4-yl]aniline?
The IUPAC name of 3-[1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]triazol-4-yl]aniline (CID 155515100) is 3-[1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]triazol-4-yl]aniline.
What is the SMILES notation for 3-[1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]triazol-4-yl]aniline?
The canonical SMILES for 3-[1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]triazol-4-yl]aniline is COc1ccc(-c2ccc(Cn3cc(-c4cccc(N)c4)nn3)cc2)cn1.
What is the InChIKey of 3-[1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]triazol-4-yl]aniline?
The InChIKey is MIIRGIJHJBFFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-27-21-10-9-18(12-23-21)16-7-5-15(6-8-16)13-26-14-20(24-25-26)17-3-2-4-19(22)11-17/h2-12,14H,13,22H2,1H3.
What are the key properties of 3-[1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]triazol-4-yl]aniline?
3-[1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]triazol-4-yl]aniline has a molecular weight of 357.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]triazol-4-yl]aniline is sourced from PubChem (CID 155515100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).