2,2,2-trifluoroethyl N-(3-ethoxy-1H-1,2,4-triazol-5-yl)carbamate

C7H9F3N4O3 — CID 113456604

IUPAC2,2,2-trifluoroethyl N-(3-ethoxy-1H-1,2,4-triazol-5-yl)carbamate
SMILESCCOc1n[nH]c(NC(=O)OCC(F)(F)F)n1
InChIInChI=1S/C7H9F3N4O3/c1-2-16-5-11-4(13-14-5)12-6(15)17-3-7(8,9)10/h2-3H2,1H3,(H2,11,12,13,14,15)
InChIKeyBZEDIWYFYGIJHD-UHFFFAOYSA-N
MW254.17 g/mol
LogP1.31
Rot. Bonds4

About 2,2,2-trifluoroethyl N-(3-ethoxy-1H-1,2,4-triazol-5-yl)carbamate

2,2,2-trifluoroethyl N-(3-ethoxy-1H-1,2,4-triazol-5-yl)carbamate (PubChem CID 113456604) has the molecular formula C7H9F3N4O3 and a molecular weight of 254.17 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(3-ethoxy-1H-1,2,4-triazol-5-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(3-ethoxy-1H-1,2,4-triazol-5-yl)carbamate
PubChem CID113456604
Molecular FormulaC7H9F3N4O3
Molecular Weight254.17 g/mol
Exact Mass254.06
IUPAC Name2,2,2-trifluoroethyl N-(3-ethoxy-1H-1,2,4-triazol-5-yl)carbamate
SMILESCCOc1n[nH]c(NC(=O)OCC(F)(F)F)n1
InChIInChI=1S/C7H9F3N4O3/c1-2-16-5-11-4(13-14-5)12-6(15)17-3-7(8,9)10/h2-3H2,1H3,(H2,11,12,13,14,15)
InChIKeyBZEDIWYFYGIJHD-UHFFFAOYSA-N
XLogP1.31
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(3-ethoxy-1H-1,2,4-triazol-5-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(3-ethoxy-1H-1,2,4-triazol-5-yl)carbamate (CID 113456604) is 2,2,2-trifluoroethyl N-(3-ethoxy-1H-1,2,4-triazol-5-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(3-ethoxy-1H-1,2,4-triazol-5-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(3-ethoxy-1H-1,2,4-triazol-5-yl)carbamate is CCOc1n[nH]c(NC(=O)OCC(F)(F)F)n1.
What is the InChIKey of 2,2,2-trifluoroethyl N-(3-ethoxy-1H-1,2,4-triazol-5-yl)carbamate?
The InChIKey is BZEDIWYFYGIJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O3/c1-2-16-5-11-4(13-14-5)12-6(15)17-3-7(8,9)10/h2-3H2,1H3,(H2,11,12,13,14,15).
What are the key properties of 2,2,2-trifluoroethyl N-(3-ethoxy-1H-1,2,4-triazol-5-yl)carbamate?
2,2,2-trifluoroethyl N-(3-ethoxy-1H-1,2,4-triazol-5-yl)carbamate has a molecular weight of 254.17 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(3-ethoxy-1H-1,2,4-triazol-5-yl)carbamate is sourced from PubChem (CID 113456604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).