1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole

C17H23N3O2 — CID 50979759

IUPAC1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole
SMILESCOc1ccccc1-n1nc(CC(C)C)nc1C1CCOC1
InChIInChI=1S/C17H23N3O2/c1-12(2)10-16-18-17(13-8-9-22-11-13)20(19-16)14-6-4-5-7-15(14)21-3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyDOXKDTQIEYJAER-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.98
Rot. Bonds5

About 1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole

1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole (PubChem CID 50979759) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole
PubChem CID50979759
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole
SMILESCOc1ccccc1-n1nc(CC(C)C)nc1C1CCOC1
InChIInChI=1S/C17H23N3O2/c1-12(2)10-16-18-17(13-8-9-22-11-13)20(19-16)14-6-4-5-7-15(14)21-3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyDOXKDTQIEYJAER-UHFFFAOYSA-N
XLogP2.98
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole?
The IUPAC name of 1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole (CID 50979759) is 1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole?
The canonical SMILES for 1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole is COc1ccccc1-n1nc(CC(C)C)nc1C1CCOC1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole?
The InChIKey is DOXKDTQIEYJAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12(2)10-16-18-17(13-8-9-22-11-13)20(19-16)14-6-4-5-7-15(14)21-3/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole?
1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole has a molecular weight of 301.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole is sourced from PubChem (CID 50979759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).