3-(oxolan-3-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole

C14H17N3O — CID 50977789

IUPAC3-(oxolan-3-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole
SMILESc1ccc(CCc2nc(C3CCOC3)n[nH]2)cc1
InChIInChI=1S/C14H17N3O/c1-2-4-11(5-3-1)6-7-13-15-14(17-16-13)12-8-9-18-10-12/h1-5,12H,6-10H2,(H,15,16,17)
InChIKeyPFVOADLLTXRQRJ-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.09
Rot. Bonds4

About 3-(oxolan-3-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole

3-(oxolan-3-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole (PubChem CID 50977789) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-(oxolan-3-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(oxolan-3-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole
PubChem CID50977789
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-(oxolan-3-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole
SMILESc1ccc(CCc2nc(C3CCOC3)n[nH]2)cc1
InChIInChI=1S/C14H17N3O/c1-2-4-11(5-3-1)6-7-13-15-14(17-16-13)12-8-9-18-10-12/h1-5,12H,6-10H2,(H,15,16,17)
InChIKeyPFVOADLLTXRQRJ-UHFFFAOYSA-N
XLogP2.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(oxolan-3-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole (CID 50977789) is 3-(oxolan-3-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(oxolan-3-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(oxolan-3-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole is c1ccc(CCc2nc(C3CCOC3)n[nH]2)cc1.
What is the InChIKey of 3-(oxolan-3-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole?
The InChIKey is PFVOADLLTXRQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-2-4-11(5-3-1)6-7-13-15-14(17-16-13)12-8-9-18-10-12/h1-5,12H,6-10H2,(H,15,16,17).
What are the key properties of 3-(oxolan-3-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole?
3-(oxolan-3-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole has a molecular weight of 243.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 50977789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).