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

C19H19N5O4S — CID 122191592

IUPAC[4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenoxy]phenyl] sulfamate
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(Oc2ccc(OS(N)(=O)=O)cc2)c1
InChIInChI=1S/C19H19N5O4S/c1-19(2,11-20)15-7-14(10-24-13-22-12-23-24)8-18(9-15)27-16-3-5-17(6-4-16)28-29(21,25)26/h3-9,12-13H,10H2,1-2H3,(H2,21,25,26)
InChIKeyNMFLKXGXCQNSCG-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.50
Rot. Bonds7

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

[4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenoxy]phenyl] sulfamate (PubChem CID 122191592) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is [4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenoxy]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenoxy]phenyl] sulfamate
PubChem CID122191592
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Name[4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenoxy]phenyl] sulfamate
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(Oc2ccc(OS(N)(=O)=O)cc2)c1
InChIInChI=1S/C19H19N5O4S/c1-19(2,11-20)15-7-14(10-24-13-22-12-23-24)8-18(9-15)27-16-3-5-17(6-4-16)28-29(21,25)26/h3-9,12-13H,10H2,1-2H3,(H2,21,25,26)
InChIKeyNMFLKXGXCQNSCG-UHFFFAOYSA-N
XLogP2.50
TPSA133.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenoxy]phenyl] sulfamate?
The IUPAC name of [4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenoxy]phenyl] sulfamate (CID 122191592) is [4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenoxy]phenyl] sulfamate.
What is the SMILES notation for [4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenoxy]phenyl] sulfamate?
The canonical SMILES for [4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenoxy]phenyl] sulfamate is CC(C)(C#N)c1cc(Cn2cncn2)cc(Oc2ccc(OS(N)(=O)=O)cc2)c1.
What is the InChIKey of [4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenoxy]phenyl] sulfamate?
The InChIKey is NMFLKXGXCQNSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-19(2,11-20)15-7-14(10-24-13-22-12-23-24)8-18(9-15)27-16-3-5-17(6-4-16)28-29(21,25)26/h3-9,12-13H,10H2,1-2H3,(H2,21,25,26).
What are the key properties of [4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenoxy]phenyl] sulfamate?
[4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenoxy]phenyl] sulfamate has a molecular weight of 413.46 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenoxy]phenyl] sulfamate is sourced from PubChem (CID 122191592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).