1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyl-5-(2,2,2-trifluoroethyl)triazole

C15H16F3N3O2 — CID 132531735

IUPAC1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyl-5-(2,2,2-trifluoroethyl)triazole
SMILESFC(F)(F)Cc1c(-c2ccccc2)nnn1CCC1OCCO1
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)10-12-14(11-4-2-1-3-5-11)19-20-21(12)7-6-13-22-8-9-23-13/h1-5,13H,6-10H2
InChIKeyXNESPBMTBHYANF-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.81
Rot. Bonds5

About 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyl-5-(2,2,2-trifluoroethyl)triazole

1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyl-5-(2,2,2-trifluoroethyl)triazole (PubChem CID 132531735) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyl-5-(2,2,2-trifluoroethyl)triazole.

Molecular Properties

Compound Name1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyl-5-(2,2,2-trifluoroethyl)triazole
PubChem CID132531735
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyl-5-(2,2,2-trifluoroethyl)triazole
SMILESFC(F)(F)Cc1c(-c2ccccc2)nnn1CCC1OCCO1
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)10-12-14(11-4-2-1-3-5-11)19-20-21(12)7-6-13-22-8-9-23-13/h1-5,13H,6-10H2
InChIKeyXNESPBMTBHYANF-UHFFFAOYSA-N
XLogP2.81
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyl-5-(2,2,2-trifluoroethyl)triazole?
The IUPAC name of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyl-5-(2,2,2-trifluoroethyl)triazole (CID 132531735) is 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyl-5-(2,2,2-trifluoroethyl)triazole.
What is the SMILES notation for 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyl-5-(2,2,2-trifluoroethyl)triazole?
The canonical SMILES for 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyl-5-(2,2,2-trifluoroethyl)triazole is FC(F)(F)Cc1c(-c2ccccc2)nnn1CCC1OCCO1.
What is the InChIKey of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyl-5-(2,2,2-trifluoroethyl)triazole?
The InChIKey is XNESPBMTBHYANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c16-15(17,18)10-12-14(11-4-2-1-3-5-11)19-20-21(12)7-6-13-22-8-9-23-13/h1-5,13H,6-10H2.
What are the key properties of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyl-5-(2,2,2-trifluoroethyl)triazole?
1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyl-5-(2,2,2-trifluoroethyl)triazole has a molecular weight of 327.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-phenyl-5-(2,2,2-trifluoroethyl)triazole is sourced from PubChem (CID 132531735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).