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

C13H17F3N4O2 — CID 147584173

IUPACtert-butyl N-[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-3-ynyl]carbamate
SMILESCC#CC[C@H](NC(=O)OC(C)(C)C)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C13H17F3N4O2/c1-5-6-7-8(17-11(21)22-12(2,3)4)9-18-10(20-19-9)13(14,15)16/h8H,7H2,1-4H3,(H,17,21)(H,18,19,20)/t8-/m0/s1
InChIKeyFXAGLLDYXCLDBQ-QMMMGPOBSA-N
MW318.30 g/mol
LogP2.80
Rot. Bonds3

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

tert-butyl N-[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-3-ynyl]carbamate (PubChem CID 147584173) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-3-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-3-ynyl]carbamate
PubChem CID147584173
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Nametert-butyl N-[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-3-ynyl]carbamate
SMILESCC#CC[C@H](NC(=O)OC(C)(C)C)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C13H17F3N4O2/c1-5-6-7-8(17-11(21)22-12(2,3)4)9-18-10(20-19-9)13(14,15)16/h8H,7H2,1-4H3,(H,17,21)(H,18,19,20)/t8-/m0/s1
InChIKeyFXAGLLDYXCLDBQ-QMMMGPOBSA-N
XLogP2.80
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.80
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-[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-3-ynyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-3-ynyl]carbamate (CID 147584173) is tert-butyl N-[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-3-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-3-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-3-ynyl]carbamate is CC#CC[C@H](NC(=O)OC(C)(C)C)c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-3-ynyl]carbamate?
The InChIKey is FXAGLLDYXCLDBQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-5-6-7-8(17-11(21)22-12(2,3)4)9-18-10(20-19-9)13(14,15)16/h8H,7H2,1-4H3,(H,17,21)(H,18,19,20)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-3-ynyl]carbamate?
tert-butyl N-[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-3-ynyl]carbamate has a molecular weight of 318.30 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-3-ynyl]carbamate is sourced from PubChem (CID 147584173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).