tert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate

C14H16ClFN4O3 — CID 163600109

IUPACtert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1n[nH]c(=O)n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H16ClFN4O3/c1-14(2,3)23-13(22)17-7-11-18-19-12(21)20(11)8-4-5-9(15)10(16)6-8/h4-6H,7H2,1-3H3,(H,17,22)(H,19,21)
InChIKeyGWWFPDKPLSFWMA-UHFFFAOYSA-N
MW342.76 g/mol
LogP2.38
Rot. Bonds3

About tert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate

tert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate (PubChem CID 163600109) has the molecular formula C14H16ClFN4O3 and a molecular weight of 342.76 g/mol. Its IUPAC name is tert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate
PubChem CID163600109
Molecular FormulaC14H16ClFN4O3
Molecular Weight342.76 g/mol
Exact Mass342.09
IUPAC Nametert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1n[nH]c(=O)n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H16ClFN4O3/c1-14(2,3)23-13(22)17-7-11-18-19-12(21)20(11)8-4-5-9(15)10(16)6-8/h4-6H,7H2,1-3H3,(H,17,22)(H,19,21)
InChIKeyGWWFPDKPLSFWMA-UHFFFAOYSA-N
XLogP2.38
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate (CID 163600109) is tert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1n[nH]c(=O)n1-c1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate?
The InChIKey is GWWFPDKPLSFWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O3/c1-14(2,3)23-13(22)17-7-11-18-19-12(21)20(11)8-4-5-9(15)10(16)6-8/h4-6H,7H2,1-3H3,(H,17,22)(H,19,21).
What are the key properties of tert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate?
tert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate has a molecular weight of 342.76 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate is sourced from PubChem (CID 163600109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).