tert-butyl N-[[1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate

C14H15F4N5O4S — CID 118711626

IUPACtert-butyl N-[[1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1
InChIInChI=1S/C14H15F4N5O4S/c1-14(2,3)27-13(24)20-4-6-5-23(22-21-6)11-7(15)9(17)12(28(19,25)26)10(18)8(11)16/h5H,4H2,1-3H3,(H,20,24)(H2,19,25,26)
InChIKeyJNDHGMUYOOCXJU-UHFFFAOYSA-N
MW425.36 g/mol
LogP1.50
Rot. Bonds4

About tert-butyl N-[[1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate

tert-butyl N-[[1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate (PubChem CID 118711626) has the molecular formula C14H15F4N5O4S and a molecular weight of 425.36 g/mol. Its IUPAC name is tert-butyl N-[[1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate
PubChem CID118711626
Molecular FormulaC14H15F4N5O4S
Molecular Weight425.36 g/mol
Exact Mass425.08
IUPAC Nametert-butyl N-[[1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1
InChIInChI=1S/C14H15F4N5O4S/c1-14(2,3)27-13(24)20-4-6-5-23(22-21-6)11-7(15)9(17)12(28(19,25)26)10(18)8(11)16/h5H,4H2,1-3H3,(H,20,24)(H2,19,25,26)
InChIKeyJNDHGMUYOOCXJU-UHFFFAOYSA-N
XLogP1.50
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate (CID 118711626) is tert-butyl N-[[1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1.
What is the InChIKey of tert-butyl N-[[1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate?
The InChIKey is JNDHGMUYOOCXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4N5O4S/c1-14(2,3)27-13(24)20-4-6-5-23(22-21-6)11-7(15)9(17)12(28(19,25)26)10(18)8(11)16/h5H,4H2,1-3H3,(H,20,24)(H2,19,25,26).
What are the key properties of tert-butyl N-[[1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate?
tert-butyl N-[[1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate has a molecular weight of 425.36 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 118711626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).