1-(furan-3-ylmethyl)-4-[(2S)-2-phenylpropyl]triazole

C16H17N3O — CID 95227892

IUPAC1-(furan-3-ylmethyl)-4-[(2S)-2-phenylpropyl]triazole
SMILESC[C@@H](Cc1cn(Cc2ccoc2)nn1)c1ccccc1
InChIInChI=1S/C16H17N3O/c1-13(15-5-3-2-4-6-15)9-16-11-19(18-17-16)10-14-7-8-20-12-14/h2-8,11-13H,9-10H2,1H3/t13-/m0/s1
InChIKeyRCXQXWCIBPYJCG-ZDUSSCGKSA-N
MW267.33 g/mol
LogP3.27
Rot. Bonds5

About 1-(furan-3-ylmethyl)-4-[(2S)-2-phenylpropyl]triazole

1-(furan-3-ylmethyl)-4-[(2S)-2-phenylpropyl]triazole (PubChem CID 95227892) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-(furan-3-ylmethyl)-4-[(2S)-2-phenylpropyl]triazole.

Molecular Properties

Compound Name1-(furan-3-ylmethyl)-4-[(2S)-2-phenylpropyl]triazole
PubChem CID95227892
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name1-(furan-3-ylmethyl)-4-[(2S)-2-phenylpropyl]triazole
SMILESC[C@@H](Cc1cn(Cc2ccoc2)nn1)c1ccccc1
InChIInChI=1S/C16H17N3O/c1-13(15-5-3-2-4-6-15)9-16-11-19(18-17-16)10-14-7-8-20-12-14/h2-8,11-13H,9-10H2,1H3/t13-/m0/s1
InChIKeyRCXQXWCIBPYJCG-ZDUSSCGKSA-N
XLogP3.27
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-ylmethyl)-4-[(2S)-2-phenylpropyl]triazole?
The IUPAC name of 1-(furan-3-ylmethyl)-4-[(2S)-2-phenylpropyl]triazole (CID 95227892) is 1-(furan-3-ylmethyl)-4-[(2S)-2-phenylpropyl]triazole.
What is the SMILES notation for 1-(furan-3-ylmethyl)-4-[(2S)-2-phenylpropyl]triazole?
The canonical SMILES for 1-(furan-3-ylmethyl)-4-[(2S)-2-phenylpropyl]triazole is C[C@@H](Cc1cn(Cc2ccoc2)nn1)c1ccccc1.
What is the InChIKey of 1-(furan-3-ylmethyl)-4-[(2S)-2-phenylpropyl]triazole?
The InChIKey is RCXQXWCIBPYJCG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17N3O/c1-13(15-5-3-2-4-6-15)9-16-11-19(18-17-16)10-14-7-8-20-12-14/h2-8,11-13H,9-10H2,1H3/t13-/m0/s1.
What are the key properties of 1-(furan-3-ylmethyl)-4-[(2S)-2-phenylpropyl]triazole?
1-(furan-3-ylmethyl)-4-[(2S)-2-phenylpropyl]triazole has a molecular weight of 267.33 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-3-ylmethyl)-4-[(2S)-2-phenylpropyl]triazole is sourced from PubChem (CID 95227892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).