1-(2,5-dimethylphenyl)-3-(methoxymethyl)-5-(oxan-4-yl)-1,2,4-triazole

C17H23N3O2 — CID 131952845

IUPAC1-(2,5-dimethylphenyl)-3-(methoxymethyl)-5-(oxan-4-yl)-1,2,4-triazole
SMILESCOCc1nc(C2CCOCC2)n(-c2cc(C)ccc2C)n1
InChIInChI=1S/C17H23N3O2/c1-12-4-5-13(2)15(10-12)20-17(14-6-8-22-9-7-14)18-16(19-20)11-21-3/h4-5,10,14H,6-9,11H2,1-3H3
InChIKeyWMJVVUMTZDAPTJ-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.92
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-3-(methoxymethyl)-5-(oxan-4-yl)-1,2,4-triazole

1-(2,5-dimethylphenyl)-3-(methoxymethyl)-5-(oxan-4-yl)-1,2,4-triazole (PubChem CID 131952845) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(methoxymethyl)-5-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(methoxymethyl)-5-(oxan-4-yl)-1,2,4-triazole
PubChem CID131952845
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-(2,5-dimethylphenyl)-3-(methoxymethyl)-5-(oxan-4-yl)-1,2,4-triazole
SMILESCOCc1nc(C2CCOCC2)n(-c2cc(C)ccc2C)n1
InChIInChI=1S/C17H23N3O2/c1-12-4-5-13(2)15(10-12)20-17(14-6-8-22-9-7-14)18-16(19-20)11-21-3/h4-5,10,14H,6-9,11H2,1-3H3
InChIKeyWMJVVUMTZDAPTJ-UHFFFAOYSA-N
XLogP2.92
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-(3-bicyclo[3.2.1]octanyl)-1-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]pyridine
CID 155965891
1-(2-chlorophenyl)-3-(ethoxymethyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole
CID 97272412
[1-(2,5-dimethylphenyl)-5-(methoxymethyl)triazol-4-yl]methanol
CID 82195856
1-[[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 72850675
1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole
CID 50979759
[2-(2,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-morpholin-4-ylmethanone
CID 50961022
1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazole
CID 66016718
2-[1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid
CID 62409141
(1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride
CID 155940653
acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide
CID 155938181
2-(2,5-dimethylphenyl)pyrazol-3-amine
CID 43316773
2-(methoxymethyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 171439840

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-(methoxymethyl)-5-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(methoxymethyl)-5-(oxan-4-yl)-1,2,4-triazole (CID 131952845) is 1-(2,5-dimethylphenyl)-3-(methoxymethyl)-5-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(methoxymethyl)-5-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(methoxymethyl)-5-(oxan-4-yl)-1,2,4-triazole is COCc1nc(C2CCOCC2)n(-c2cc(C)ccc2C)n1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(methoxymethyl)-5-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is WMJVVUMTZDAPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12-4-5-13(2)15(10-12)20-17(14-6-8-22-9-7-14)18-16(19-20)11-21-3/h4-5,10,14H,6-9,11H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-(methoxymethyl)-5-(oxan-4-yl)-1,2,4-triazole?
1-(2,5-dimethylphenyl)-3-(methoxymethyl)-5-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 301.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(methoxymethyl)-5-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 131952845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).