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

C8H11F3N4O2 — CID 47002368

IUPAC2,2,2-trifluoroethyl N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamate
SMILESCCn1cnnc1CNC(=O)OCC(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c1-2-15-5-13-14-6(15)3-12-7(16)17-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,16)
InChIKeyIPBFCFYXCLJODK-UHFFFAOYSA-N
MW252.20 g/mol
LogP1.09
Rot. Bonds4

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

2,2,2-trifluoroethyl N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamate (PubChem CID 47002368) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamate
PubChem CID47002368
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name2,2,2-trifluoroethyl N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamate
SMILESCCn1cnnc1CNC(=O)OCC(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c1-2-15-5-13-14-6(15)3-12-7(16)17-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,16)
InChIKeyIPBFCFYXCLJODK-UHFFFAOYSA-N
XLogP1.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamate (CID 47002368) is 2,2,2-trifluoroethyl N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamate is CCn1cnnc1CNC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamate?
The InChIKey is IPBFCFYXCLJODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c1-2-15-5-13-14-6(15)3-12-7(16)17-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,16).
What are the key properties of 2,2,2-trifluoroethyl N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamate?
2,2,2-trifluoroethyl N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamate has a molecular weight of 252.20 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamate is sourced from PubChem (CID 47002368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).