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

C12H15F3N4O2 — CID 90032098

IUPACtert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamate
SMILESC#CCC(NC(=O)OC(C)(C)C)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C12H15F3N4O2/c1-5-6-7(16-10(20)21-11(2,3)4)8-17-9(19-18-8)12(13,14)15/h1,7H,6H2,2-4H3,(H,16,20)(H,17,18,19)
InChIKeySAEBRQNXBBQVFL-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.41
Rot. Bonds3

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

tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamate (PubChem CID 90032098) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamate
PubChem CID90032098
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Nametert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamate
SMILESC#CCC(NC(=O)OC(C)(C)C)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C12H15F3N4O2/c1-5-6-7(16-10(20)21-11(2,3)4)8-17-9(19-18-8)12(13,14)15/h1,7H,6H2,2-4H3,(H,16,20)(H,17,18,19)
InChIKeySAEBRQNXBBQVFL-UHFFFAOYSA-N
XLogP2.41
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamate (CID 90032098) is tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamate is C#CCC(NC(=O)OC(C)(C)C)c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamate?
The InChIKey is SAEBRQNXBBQVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-5-6-7(16-10(20)21-11(2,3)4)8-17-9(19-18-8)12(13,14)15/h1,7H,6H2,2-4H3,(H,16,20)(H,17,18,19).
What are the key properties of tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamate?
tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamate has a molecular weight of 304.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamate is sourced from PubChem (CID 90032098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).