[4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate

C21H21N5O3S — CID 11633212

IUPAC[4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate
SMILESCC(C)(C#N)c1cc(/C=C/c2ccc(OS(N)(=O)=O)cc2)cc(Cn2cncn2)c1
InChIInChI=1S/C21H21N5O3S/c1-21(2,13-22)19-10-17(9-18(11-19)12-26-15-24-14-25-26)4-3-16-5-7-20(8-6-16)29-30(23,27)28/h3-11,14-15H,12H2,1-2H3,(H2,23,27,28)/b4-3+
InChIKeyZZDNFXFMCLATNS-ONEGZZNKSA-N
MW423.50 g/mol
LogP2.88
Rot. Bonds7

About [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate

[4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate (PubChem CID 11633212) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate
PubChem CID11633212
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name[4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate
SMILESCC(C)(C#N)c1cc(/C=C/c2ccc(OS(N)(=O)=O)cc2)cc(Cn2cncn2)c1
InChIInChI=1S/C21H21N5O3S/c1-21(2,13-22)19-10-17(9-18(11-19)12-26-15-24-14-25-26)4-3-16-5-7-20(8-6-16)29-30(23,27)28/h3-11,14-15H,12H2,1-2H3,(H2,23,27,28)/b4-3+
InChIKeyZZDNFXFMCLATNS-ONEGZZNKSA-N
XLogP2.88
TPSA123.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate?
The IUPAC name of [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate (CID 11633212) is [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate.
What is the SMILES notation for [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate?
The canonical SMILES for [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate is CC(C)(C#N)c1cc(/C=C/c2ccc(OS(N)(=O)=O)cc2)cc(Cn2cncn2)c1.
What is the InChIKey of [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate?
The InChIKey is ZZDNFXFMCLATNS-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-21(2,13-22)19-10-17(9-18(11-19)12-26-15-24-14-25-26)4-3-16-5-7-20(8-6-16)29-30(23,27)28/h3-11,14-15H,12H2,1-2H3,(H2,23,27,28)/b4-3+.
What are the key properties of [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate?
[4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate has a molecular weight of 423.50 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate is sourced from PubChem (CID 11633212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).