1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[(3S)-oxolan-3-yl]triazole

C17H16ClN3O2 — CID 97133638

IUPAC1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[(3S)-oxolan-3-yl]triazole
SMILESClc1cccc(-c2ccc(Cn3cc([C@@H]4CCOC4)nn3)o2)c1
InChIInChI=1S/C17H16ClN3O2/c18-14-3-1-2-12(8-14)17-5-4-15(23-17)9-21-10-16(19-20-21)13-6-7-22-11-13/h1-5,8,10,13H,6-7,9,11H2/t13-/m1/s1
InChIKeyHWXQBMQUIJOOMM-CYBMUJFWSA-N
MW329.79 g/mol
LogP3.74
Rot. Bonds4

About 1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[(3S)-oxolan-3-yl]triazole

1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[(3S)-oxolan-3-yl]triazole (PubChem CID 97133638) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[(3S)-oxolan-3-yl]triazole.

Molecular Properties

Compound Name1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[(3S)-oxolan-3-yl]triazole
PubChem CID97133638
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[(3S)-oxolan-3-yl]triazole
SMILESClc1cccc(-c2ccc(Cn3cc([C@@H]4CCOC4)nn3)o2)c1
InChIInChI=1S/C17H16ClN3O2/c18-14-3-1-2-12(8-14)17-5-4-15(23-17)9-21-10-16(19-20-21)13-6-7-22-11-13/h1-5,8,10,13H,6-7,9,11H2/t13-/m1/s1
InChIKeyHWXQBMQUIJOOMM-CYBMUJFWSA-N
XLogP3.74
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[(3S)-oxolan-3-yl]triazole?
The IUPAC name of 1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[(3S)-oxolan-3-yl]triazole (CID 97133638) is 1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[(3S)-oxolan-3-yl]triazole.
What is the SMILES notation for 1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[(3S)-oxolan-3-yl]triazole?
The canonical SMILES for 1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[(3S)-oxolan-3-yl]triazole is Clc1cccc(-c2ccc(Cn3cc([C@@H]4CCOC4)nn3)o2)c1.
What is the InChIKey of 1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[(3S)-oxolan-3-yl]triazole?
The InChIKey is HWXQBMQUIJOOMM-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c18-14-3-1-2-12(8-14)17-5-4-15(23-17)9-21-10-16(19-20-21)13-6-7-22-11-13/h1-5,8,10,13H,6-7,9,11H2/t13-/m1/s1.
What are the key properties of 1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[(3S)-oxolan-3-yl]triazole?
1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[(3S)-oxolan-3-yl]triazole has a molecular weight of 329.79 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-[(3S)-oxolan-3-yl]triazole is sourced from PubChem (CID 97133638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).