tert-butyl N-[1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]carbamate

C14H23F3N4O2 — CID 143507485

IUPACtert-butyl N-[1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)c1nnc(CC(F)(F)F)n1CC
InChIInChI=1S/C14H23F3N4O2/c1-6-9(18-12(22)23-13(3,4)5)11-20-19-10(21(11)7-2)8-14(15,16)17/h9H,6-8H2,1-5H3,(H,18,22)
InChIKeyBLZACDMXQGOVMI-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.38
Rot. Bonds5

About tert-butyl N-[1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]carbamate

tert-butyl N-[1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]carbamate (PubChem CID 143507485) has the molecular formula C14H23F3N4O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is tert-butyl N-[1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]carbamate
PubChem CID143507485
Molecular FormulaC14H23F3N4O2
Molecular Weight336.36 g/mol
Exact Mass336.18
IUPAC Nametert-butyl N-[1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)c1nnc(CC(F)(F)F)n1CC
InChIInChI=1S/C14H23F3N4O2/c1-6-9(18-12(22)23-13(3,4)5)11-20-19-10(21(11)7-2)8-14(15,16)17/h9H,6-8H2,1-5H3,(H,18,22)
InChIKeyBLZACDMXQGOVMI-UHFFFAOYSA-N
XLogP3.38
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]carbamate (CID 143507485) is tert-butyl N-[1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]carbamate is CCC(NC(=O)OC(C)(C)C)c1nnc(CC(F)(F)F)n1CC.
What is the InChIKey of tert-butyl N-[1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]carbamate?
The InChIKey is BLZACDMXQGOVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4O2/c1-6-9(18-12(22)23-13(3,4)5)11-20-19-10(21(11)7-2)8-14(15,16)17/h9H,6-8H2,1-5H3,(H,18,22).
What are the key properties of tert-butyl N-[1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]carbamate?
tert-butyl N-[1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]carbamate has a molecular weight of 336.36 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]carbamate is sourced from PubChem (CID 143507485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).