3-[2-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]propyl]-1H-triazole-2-carbonitrile

C22H24N4O2 — CID 101164300

IUPAC3-[2-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]propyl]-1H-triazole-2-carbonitrile
SMILESCOc1ccc(C(C)CN2C=CNN2C#N)cc1O[C@@H]1CCc2ccccc21
InChIInChI=1S/C22H24N4O2/c1-16(14-25-12-11-24-26(25)15-23)18-8-10-21(27-2)22(13-18)28-20-9-7-17-5-3-4-6-19(17)20/h3-6,8,10-13,16,20,24H,7,9,14H2,1-2H3/t16?,20-/m1/s1
InChIKeyZIOYGKIWXFWQRJ-OTOKDRCRSA-N
MW376.46 g/mol
LogP3.85
Rot. Bonds6

About 3-[2-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]propyl]-1H-triazole-2-carbonitrile

3-[2-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]propyl]-1H-triazole-2-carbonitrile (PubChem CID 101164300) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[2-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]propyl]-1H-triazole-2-carbonitrile.

Molecular Properties

Compound Name3-[2-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]propyl]-1H-triazole-2-carbonitrile
PubChem CID101164300
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name3-[2-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]propyl]-1H-triazole-2-carbonitrile
SMILESCOc1ccc(C(C)CN2C=CNN2C#N)cc1O[C@@H]1CCc2ccccc21
InChIInChI=1S/C22H24N4O2/c1-16(14-25-12-11-24-26(25)15-23)18-8-10-21(27-2)22(13-18)28-20-9-7-17-5-3-4-6-19(17)20/h3-6,8,10-13,16,20,24H,7,9,14H2,1-2H3/t16?,20-/m1/s1
InChIKeyZIOYGKIWXFWQRJ-OTOKDRCRSA-N
XLogP3.85
TPSA60.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]propyl]-1H-triazole-2-carbonitrile?
The IUPAC name of 3-[2-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]propyl]-1H-triazole-2-carbonitrile (CID 101164300) is 3-[2-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]propyl]-1H-triazole-2-carbonitrile.
What is the SMILES notation for 3-[2-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]propyl]-1H-triazole-2-carbonitrile?
The canonical SMILES for 3-[2-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]propyl]-1H-triazole-2-carbonitrile is COc1ccc(C(C)CN2C=CNN2C#N)cc1O[C@@H]1CCc2ccccc21.
What is the InChIKey of 3-[2-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]propyl]-1H-triazole-2-carbonitrile?
The InChIKey is ZIOYGKIWXFWQRJ-OTOKDRCRSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-16(14-25-12-11-24-26(25)15-23)18-8-10-21(27-2)22(13-18)28-20-9-7-17-5-3-4-6-19(17)20/h3-6,8,10-13,16,20,24H,7,9,14H2,1-2H3/t16?,20-/m1/s1.
What are the key properties of 3-[2-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]propyl]-1H-triazole-2-carbonitrile?
3-[2-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]propyl]-1H-triazole-2-carbonitrile has a molecular weight of 376.46 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]propyl]-1H-triazole-2-carbonitrile is sourced from PubChem (CID 101164300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).