tert-butyl N-[[1-(4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate

C14H19N5O4S — CID 118711618

IUPACtert-butyl N-[[1-(4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C14H19N5O4S/c1-14(2,3)23-13(20)16-8-10-9-19(18-17-10)11-4-6-12(7-5-11)24(15,21)22/h4-7,9H,8H2,1-3H3,(H,16,20)(H2,15,21,22)
InChIKeyWVZZXHWZHTXPEA-UHFFFAOYSA-N
MW353.40 g/mol
LogP0.94
Rot. Bonds4

About tert-butyl N-[[1-(4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate

tert-butyl N-[[1-(4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate (PubChem CID 118711618) has the molecular formula C14H19N5O4S and a molecular weight of 353.40 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate
PubChem CID118711618
Molecular FormulaC14H19N5O4S
Molecular Weight353.40 g/mol
Exact Mass353.12
IUPAC Nametert-butyl N-[[1-(4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C14H19N5O4S/c1-14(2,3)23-13(20)16-8-10-9-19(18-17-10)11-4-6-12(7-5-11)24(15,21)22/h4-7,9H,8H2,1-3H3,(H,16,20)(H2,15,21,22)
InChIKeyWVZZXHWZHTXPEA-UHFFFAOYSA-N
XLogP0.94
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate (CID 118711618) is tert-butyl N-[[1-(4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1.
What is the InChIKey of tert-butyl N-[[1-(4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate?
The InChIKey is WVZZXHWZHTXPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4S/c1-14(2,3)23-13(20)16-8-10-9-19(18-17-10)11-4-6-12(7-5-11)24(15,21)22/h4-7,9H,8H2,1-3H3,(H,16,20)(H2,15,21,22).
What are the key properties of tert-butyl N-[[1-(4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate?
tert-butyl N-[[1-(4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate has a molecular weight of 353.40 g/mol, XLogP of 0.94, 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-(4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 118711618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).