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

C15H14N4O — CID 2501103

IUPAC2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(OCc2nc(-c3ccccn3)n[nH]2)cc1
InChIInChI=1S/C15H14N4O/c1-11-5-7-12(8-6-11)20-10-14-17-15(19-18-14)13-4-2-3-9-16-13/h2-9H,10H2,1H3,(H,17,18,19)
InChIKeyVAICLTKCKCUDBE-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.75
Rot. Bonds4

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

2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 2501103) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID2501103
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC Name2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(OCc2nc(-c3ccccn3)n[nH]2)cc1
InChIInChI=1S/C15H14N4O/c1-11-5-7-12(8-6-11)20-10-14-17-15(19-18-14)13-4-2-3-9-16-13/h2-9H,10H2,1H3,(H,17,18,19)
InChIKeyVAICLTKCKCUDBE-UHFFFAOYSA-N
XLogP2.75
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 661041
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
5-[3-(4-Ethoxy-3-methylphenyl)-5-(2-methoxyethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 11486351
2-(2-methoxyethoxy)-5-(5-(2-methylpyridin-4-yl)-2H-1,2,4-triazol-3-yl)benzonitrile
CID 12991045
2-isobutoxy-5-(5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl)benzonitrile
CID 12991050
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
4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 43839997
2-(2-(2-(2-chloroethoxy)ethoxy)ethoxy)-5-(5-(2-methylpyridin-4-yl)-2H-1,2,4-triazol-3-yl)benzonitrile
CID 44570023
5-(3-(4-ethoxy-3-methylphenyl)-5-(ethoxymethyl)-4H-1,2,4-triazol-4-yl)-2-methoxypyridine
CID 44579399

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine (CID 2501103) is 2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine is Cc1ccc(OCc2nc(-c3ccccn3)n[nH]2)cc1.
What is the InChIKey of 2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is VAICLTKCKCUDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O/c1-11-5-7-12(8-6-11)20-10-14-17-15(19-18-14)13-4-2-3-9-16-13/h2-9H,10H2,1H3,(H,17,18,19).
What are the key properties of 2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine?
2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 266.30 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 2501103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).