2,2,2-trifluoroethyl N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]carbamate

C8H8F3N5O2 — CID 56826244

IUPAC2,2,2-trifluoroethyl N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]carbamate
SMILESN#Cc1ncn(CCNC(=O)OCC(F)(F)F)n1
InChIInChI=1S/C8H8F3N5O2/c9-8(10,11)4-18-7(17)13-1-2-16-5-14-6(3-12)15-16/h5H,1-2,4H2,(H,13,17)
InChIKeyQSKKONCSTBOLCG-UHFFFAOYSA-N
MW263.18 g/mol
LogP0.44
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]carbamate

2,2,2-trifluoroethyl N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]carbamate (PubChem CID 56826244) has the molecular formula C8H8F3N5O2 and a molecular weight of 263.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]carbamate
PubChem CID56826244
Molecular FormulaC8H8F3N5O2
Molecular Weight263.18 g/mol
Exact Mass263.06
IUPAC Name2,2,2-trifluoroethyl N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]carbamate
SMILESN#Cc1ncn(CCNC(=O)OCC(F)(F)F)n1
InChIInChI=1S/C8H8F3N5O2/c9-8(10,11)4-18-7(17)13-1-2-16-5-14-6(3-12)15-16/h5H,1-2,4H2,(H,13,17)
InChIKeyQSKKONCSTBOLCG-UHFFFAOYSA-N
XLogP0.44
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.18
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]carbamate (CID 56826244) is 2,2,2-trifluoroethyl N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]carbamate is N#Cc1ncn(CCNC(=O)OCC(F)(F)F)n1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]carbamate?
The InChIKey is QSKKONCSTBOLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N5O2/c9-8(10,11)4-18-7(17)13-1-2-16-5-14-6(3-12)15-16/h5H,1-2,4H2,(H,13,17).
What are the key properties of 2,2,2-trifluoroethyl N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]carbamate?
2,2,2-trifluoroethyl N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]carbamate has a molecular weight of 263.18 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]carbamate is sourced from PubChem (CID 56826244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).