3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(2-phenylethyl)-1H-1,2,4-triazole

C20H21N3O2 — CID 95140297

IUPAC3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(2-phenylethyl)-1H-1,2,4-triazole
SMILESCOc1cccc2c1OC[C@@H](c1n[nH]c(CCc3ccccc3)n1)C2
InChIInChI=1S/C20H21N3O2/c1-24-17-9-5-8-15-12-16(13-25-19(15)17)20-21-18(22-23-20)11-10-14-6-3-2-4-7-14/h2-9,16H,10-13H2,1H3,(H,21,22,23)/t16-/m0/s1
InChIKeyFIEFLAQKCYNBPJ-INIZCTEOSA-N
MW335.41 g/mol
LogP3.32
Rot. Bonds5

About 3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(2-phenylethyl)-1H-1,2,4-triazole

3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(2-phenylethyl)-1H-1,2,4-triazole (PubChem CID 95140297) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(2-phenylethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(2-phenylethyl)-1H-1,2,4-triazole
PubChem CID95140297
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(2-phenylethyl)-1H-1,2,4-triazole
SMILESCOc1cccc2c1OC[C@@H](c1n[nH]c(CCc3ccccc3)n1)C2
InChIInChI=1S/C20H21N3O2/c1-24-17-9-5-8-15-12-16(13-25-19(15)17)20-21-18(22-23-20)11-10-14-6-3-2-4-7-14/h2-9,16H,10-13H2,1H3,(H,21,22,23)/t16-/m0/s1
InChIKeyFIEFLAQKCYNBPJ-INIZCTEOSA-N
XLogP3.32
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(2-phenylethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(2-phenylethyl)-1H-1,2,4-triazole (CID 95140297) is 3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(2-phenylethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(2-phenylethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(2-phenylethyl)-1H-1,2,4-triazole is COc1cccc2c1OC[C@@H](c1n[nH]c(CCc3ccccc3)n1)C2.
What is the InChIKey of 3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(2-phenylethyl)-1H-1,2,4-triazole?
The InChIKey is FIEFLAQKCYNBPJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-24-17-9-5-8-15-12-16(13-25-19(15)17)20-21-18(22-23-20)11-10-14-6-3-2-4-7-14/h2-9,16H,10-13H2,1H3,(H,21,22,23)/t16-/m0/s1.
What are the key properties of 3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(2-phenylethyl)-1H-1,2,4-triazole?
3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(2-phenylethyl)-1H-1,2,4-triazole has a molecular weight of 335.41 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(2-phenylethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 95140297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).