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

C13H21F3N4O2 — CID 59438738

IUPACtert-butyl N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]carbamate
SMILESCCn1c(CC(F)(F)F)nnc1[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21F3N4O2/c1-6-20-9(7-13(14,15)16)18-19-10(20)8(2)17-11(21)22-12(3,4)5/h8H,6-7H2,1-5H3,(H,17,21)/t8-/m1/s1
InChIKeyMJUPDPSFTMRRQT-MRVPVSSYSA-N
MW322.33 g/mol
LogP2.99
Rot. Bonds4

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

tert-butyl N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]carbamate (PubChem CID 59438738) has the molecular formula C13H21F3N4O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]carbamate
PubChem CID59438738
Molecular FormulaC13H21F3N4O2
Molecular Weight322.33 g/mol
Exact Mass322.16
IUPAC Nametert-butyl N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]carbamate
SMILESCCn1c(CC(F)(F)F)nnc1[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21F3N4O2/c1-6-20-9(7-13(14,15)16)18-19-10(20)8(2)17-11(21)22-12(3,4)5/h8H,6-7H2,1-5H3,(H,17,21)/t8-/m1/s1
InChIKeyMJUPDPSFTMRRQT-MRVPVSSYSA-N
XLogP2.99
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]carbamate (CID 59438738) is tert-butyl N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]carbamate is CCn1c(CC(F)(F)F)nnc1[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]carbamate?
The InChIKey is MJUPDPSFTMRRQT-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H21F3N4O2/c1-6-20-9(7-13(14,15)16)18-19-10(20)8(2)17-11(21)22-12(3,4)5/h8H,6-7H2,1-5H3,(H,17,21)/t8-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]carbamate?
tert-butyl N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]carbamate has a molecular weight of 322.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]carbamate is sourced from PubChem (CID 59438738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).