1-[(4-methoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]oxymethyl]triazole

C21H21N5O2 — CID 155532468

IUPAC1-[(4-methoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]oxymethyl]triazole
SMILESCOc1ccc(Cn2cc(COc3cnn(-c4ccc(C)cc4)c3)nn2)cc1
InChIInChI=1S/C21H21N5O2/c1-16-3-7-19(8-4-16)26-14-21(11-22-26)28-15-18-13-25(24-23-18)12-17-5-9-20(27-2)10-6-17/h3-11,13-14H,12,15H2,1-2H3
InChIKeyNQLGJXCDQKJUMF-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.41
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]oxymethyl]triazole

1-[(4-methoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]oxymethyl]triazole (PubChem CID 155532468) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]oxymethyl]triazole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]oxymethyl]triazole
PubChem CID155532468
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]oxymethyl]triazole
SMILESCOc1ccc(Cn2cc(COc3cnn(-c4ccc(C)cc4)c3)nn2)cc1
InChIInChI=1S/C21H21N5O2/c1-16-3-7-19(8-4-16)26-14-21(11-22-26)28-15-18-13-25(24-23-18)12-17-5-9-20(27-2)10-6-17/h3-11,13-14H,12,15H2,1-2H3
InChIKeyNQLGJXCDQKJUMF-UHFFFAOYSA-N
XLogP3.41
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]oxymethyl]triazole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]oxymethyl]triazole (CID 155532468) is 1-[(4-methoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]oxymethyl]triazole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]oxymethyl]triazole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]oxymethyl]triazole is COc1ccc(Cn2cc(COc3cnn(-c4ccc(C)cc4)c3)nn2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]oxymethyl]triazole?
The InChIKey is NQLGJXCDQKJUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-16-3-7-19(8-4-16)26-14-21(11-22-26)28-15-18-13-25(24-23-18)12-17-5-9-20(27-2)10-6-17/h3-11,13-14H,12,15H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]oxymethyl]triazole?
1-[(4-methoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]oxymethyl]triazole has a molecular weight of 375.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]oxymethyl]triazole is sourced from PubChem (CID 155532468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).