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

C12H19F3N4O2 — CID 59438748

IUPACtert-butyl N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]carbamate
SMILESCCn1c(C(C)NC(=O)OC(C)(C)C)nnc1C(F)(F)F
InChIInChI=1S/C12H19F3N4O2/c1-6-19-8(17-18-9(19)12(13,14)15)7(2)16-10(20)21-11(3,4)5/h7H,6H2,1-5H3,(H,16,20)
InChIKeyZLSHJIGWDYHBJE-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.90
Rot. Bonds3

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

tert-butyl N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]carbamate (PubChem CID 59438748) has the molecular formula C12H19F3N4O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is tert-butyl N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]carbamate
PubChem CID59438748
Molecular FormulaC12H19F3N4O2
Molecular Weight308.30 g/mol
Exact Mass308.15
IUPAC Nametert-butyl N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]carbamate
SMILESCCn1c(C(C)NC(=O)OC(C)(C)C)nnc1C(F)(F)F
InChIInChI=1S/C12H19F3N4O2/c1-6-19-8(17-18-9(19)12(13,14)15)7(2)16-10(20)21-11(3,4)5/h7H,6H2,1-5H3,(H,16,20)
InChIKeyZLSHJIGWDYHBJE-UHFFFAOYSA-N
XLogP2.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.90
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-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]carbamate (CID 59438748) is tert-butyl N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]carbamate is CCn1c(C(C)NC(=O)OC(C)(C)C)nnc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]carbamate?
The InChIKey is ZLSHJIGWDYHBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O2/c1-6-19-8(17-18-9(19)12(13,14)15)7(2)16-10(20)21-11(3,4)5/h7H,6H2,1-5H3,(H,16,20).
What are the key properties of tert-butyl N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]carbamate?
tert-butyl N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]carbamate has a molecular weight of 308.30 g/mol, XLogP of 2.90, 3 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-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]carbamate is sourced from PubChem (CID 59438748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).