2,2,2-trifluoroethyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate

C7H9F3N4O2 — CID 103912451

IUPAC2,2,2-trifluoroethyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
SMILESCC(NC(=O)OCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C7H9F3N4O2/c1-4(5-11-3-12-14-5)13-6(15)16-2-7(8,9)10/h3-4H,2H2,1H3,(H,13,15)(H,11,12,14)
InChIKeyIEOXSNCPWGOBSE-UHFFFAOYSA-N
MW238.17 g/mol
LogP1.15
Rot. Bonds3

About 2,2,2-trifluoroethyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate

2,2,2-trifluoroethyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate (PubChem CID 103912451) has the molecular formula C7H9F3N4O2 and a molecular weight of 238.17 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
PubChem CID103912451
Molecular FormulaC7H9F3N4O2
Molecular Weight238.17 g/mol
Exact Mass238.07
IUPAC Name2,2,2-trifluoroethyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
SMILESCC(NC(=O)OCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C7H9F3N4O2/c1-4(5-11-3-12-14-5)13-6(15)16-2-7(8,9)10/h3-4H,2H2,1H3,(H,13,15)(H,11,12,14)
InChIKeyIEOXSNCPWGOBSE-UHFFFAOYSA-N
XLogP1.15
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate (CID 103912451) is 2,2,2-trifluoroethyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate is CC(NC(=O)OCC(F)(F)F)c1ncn[nH]1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate?
The InChIKey is IEOXSNCPWGOBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2/c1-4(5-11-3-12-14-5)13-6(15)16-2-7(8,9)10/h3-4H,2H2,1H3,(H,13,15)(H,11,12,14).
What are the key properties of 2,2,2-trifluoroethyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate?
2,2,2-trifluoroethyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate has a molecular weight of 238.17 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate is sourced from PubChem (CID 103912451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).