5-[2-(2-ethylimidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(oxolan-3-yl)-1,2,4-triazole

C18H27N5O2 — CID 138386417

IUPAC5-[2-(2-ethylimidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(oxolan-3-yl)-1,2,4-triazole
SMILESCCc1nccn1CCc1nc(C2CCOCC2)nn1C1CCOC1
InChIInChI=1S/C18H27N5O2/c1-2-16-19-7-9-22(16)8-3-17-20-18(14-4-10-24-11-5-14)21-23(17)15-6-12-25-13-15/h7,9,14-15H,2-6,8,10-13H2,1H3
InChIKeyZBQZSBZPNFGAMK-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.14
Rot. Bonds6

About 5-[2-(2-ethylimidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(oxolan-3-yl)-1,2,4-triazole

5-[2-(2-ethylimidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(oxolan-3-yl)-1,2,4-triazole (PubChem CID 138386417) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 5-[2-(2-ethylimidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(oxolan-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(2-ethylimidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(oxolan-3-yl)-1,2,4-triazole
PubChem CID138386417
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name5-[2-(2-ethylimidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(oxolan-3-yl)-1,2,4-triazole
SMILESCCc1nccn1CCc1nc(C2CCOCC2)nn1C1CCOC1
InChIInChI=1S/C18H27N5O2/c1-2-16-19-7-9-22(16)8-3-17-20-18(14-4-10-24-11-5-14)21-23(17)15-6-12-25-13-15/h7,9,14-15H,2-6,8,10-13H2,1H3
InChIKeyZBQZSBZPNFGAMK-UHFFFAOYSA-N
XLogP2.14
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-ethylimidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(oxolan-3-yl)-1,2,4-triazole?
The IUPAC name of 5-[2-(2-ethylimidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(oxolan-3-yl)-1,2,4-triazole (CID 138386417) is 5-[2-(2-ethylimidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(oxolan-3-yl)-1,2,4-triazole.
What is the SMILES notation for 5-[2-(2-ethylimidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(oxolan-3-yl)-1,2,4-triazole?
The canonical SMILES for 5-[2-(2-ethylimidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(oxolan-3-yl)-1,2,4-triazole is CCc1nccn1CCc1nc(C2CCOCC2)nn1C1CCOC1.
What is the InChIKey of 5-[2-(2-ethylimidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(oxolan-3-yl)-1,2,4-triazole?
The InChIKey is ZBQZSBZPNFGAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-2-16-19-7-9-22(16)8-3-17-20-18(14-4-10-24-11-5-14)21-23(17)15-6-12-25-13-15/h7,9,14-15H,2-6,8,10-13H2,1H3.
What are the key properties of 5-[2-(2-ethylimidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(oxolan-3-yl)-1,2,4-triazole?
5-[2-(2-ethylimidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(oxolan-3-yl)-1,2,4-triazole has a molecular weight of 345.45 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-ethylimidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(oxolan-3-yl)-1,2,4-triazole is sourced from PubChem (CID 138386417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).