1-(2,3-dihydro-1H-inden-2-yl)-3-(ethoxymethyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazole

C18H23N3O2 — CID 97276060

IUPAC1-(2,3-dihydro-1H-inden-2-yl)-3-(ethoxymethyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazole
SMILESCCOCc1nc([C@@H]2CCOC2)n(C2Cc3ccccc3C2)n1
InChIInChI=1S/C18H23N3O2/c1-2-22-12-17-19-18(15-7-8-23-11-15)21(20-17)16-9-13-5-3-4-6-14(13)10-16/h3-6,15-16H,2,7-12H2,1H3/t15-/m1/s1
InChIKeyZRNQDEBBLPHVFV-OAHLLOKOSA-N
MW313.40 g/mol
LogP2.66
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-2-yl)-3-(ethoxymethyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazole

1-(2,3-dihydro-1H-inden-2-yl)-3-(ethoxymethyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazole (PubChem CID 97276060) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-2-yl)-3-(ethoxymethyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-2-yl)-3-(ethoxymethyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazole
PubChem CID97276060
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-(2,3-dihydro-1H-inden-2-yl)-3-(ethoxymethyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazole
SMILESCCOCc1nc([C@@H]2CCOC2)n(C2Cc3ccccc3C2)n1
InChIInChI=1S/C18H23N3O2/c1-2-22-12-17-19-18(15-7-8-23-11-15)21(20-17)16-9-13-5-3-4-6-14(13)10-16/h3-6,15-16H,2,7-12H2,1H3/t15-/m1/s1
InChIKeyZRNQDEBBLPHVFV-OAHLLOKOSA-N
XLogP2.66
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-3-(ethoxymethyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazole?
The IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-3-(ethoxymethyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazole (CID 97276060) is 1-(2,3-dihydro-1H-inden-2-yl)-3-(ethoxymethyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazole.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-2-yl)-3-(ethoxymethyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazole?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-2-yl)-3-(ethoxymethyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazole is CCOCc1nc([C@@H]2CCOC2)n(C2Cc3ccccc3C2)n1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-2-yl)-3-(ethoxymethyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazole?
The InChIKey is ZRNQDEBBLPHVFV-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-22-12-17-19-18(15-7-8-23-11-15)21(20-17)16-9-13-5-3-4-6-14(13)10-16/h3-6,15-16H,2,7-12H2,1H3/t15-/m1/s1.
What are the key properties of 1-(2,3-dihydro-1H-inden-2-yl)-3-(ethoxymethyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazole?
1-(2,3-dihydro-1H-inden-2-yl)-3-(ethoxymethyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazole has a molecular weight of 313.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-2-yl)-3-(ethoxymethyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazole is sourced from PubChem (CID 97276060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).