4-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(2,4-dimethylphenyl)triazole

C20H21N3O — CID 162649823

IUPAC4-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(2,4-dimethylphenyl)triazole
SMILESCc1ccc(-n2cc(COc3ccc4c(c3)CCC4)nn2)c(C)c1
InChIInChI=1S/C20H21N3O/c1-14-6-9-20(15(2)10-14)23-12-18(21-22-23)13-24-19-8-7-16-4-3-5-17(16)11-19/h6-12H,3-5,13H2,1-2H3
InChIKeyBLLPOQBIHAAFOL-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.95
Rot. Bonds4

About 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(2,4-dimethylphenyl)triazole

4-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(2,4-dimethylphenyl)triazole (PubChem CID 162649823) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(2,4-dimethylphenyl)triazole.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(2,4-dimethylphenyl)triazole
PubChem CID162649823
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name4-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(2,4-dimethylphenyl)triazole
SMILESCc1ccc(-n2cc(COc3ccc4c(c3)CCC4)nn2)c(C)c1
InChIInChI=1S/C20H21N3O/c1-14-6-9-20(15(2)10-14)23-12-18(21-22-23)13-24-19-8-7-16-4-3-5-17(16)11-19/h6-12H,3-5,13H2,1-2H3
InChIKeyBLLPOQBIHAAFOL-UHFFFAOYSA-N
XLogP3.95
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(2,4-dimethylphenyl)triazole?
The IUPAC name of 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(2,4-dimethylphenyl)triazole (CID 162649823) is 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(2,4-dimethylphenyl)triazole.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(2,4-dimethylphenyl)triazole?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(2,4-dimethylphenyl)triazole is Cc1ccc(-n2cc(COc3ccc4c(c3)CCC4)nn2)c(C)c1.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(2,4-dimethylphenyl)triazole?
The InChIKey is BLLPOQBIHAAFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-14-6-9-20(15(2)10-14)23-12-18(21-22-23)13-24-19-8-7-16-4-3-5-17(16)11-19/h6-12H,3-5,13H2,1-2H3.
What are the key properties of 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(2,4-dimethylphenyl)triazole?
4-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(2,4-dimethylphenyl)triazole has a molecular weight of 319.41 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(2,4-dimethylphenyl)triazole is sourced from PubChem (CID 162649823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).