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

C19H19N5O3S — CID 11654142

IUPAC[4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)cc2)c1
InChIInChI=1S/C19H19N5O3S/c1-19(2,11-20)17-8-14(10-24-13-22-12-23-24)7-16(9-17)15-3-5-18(6-4-15)27-28(21,25)26/h3-9,12-13H,10H2,1-2H3,(H2,21,25,26)
InChIKeyXBKVGIKWABZDMT-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.38
Rot. Bonds6

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

[4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate (PubChem CID 11654142) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is [4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
PubChem CID11654142
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name[4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)cc2)c1
InChIInChI=1S/C19H19N5O3S/c1-19(2,11-20)17-8-14(10-24-13-22-12-23-24)7-16(9-17)15-3-5-18(6-4-15)27-28(21,25)26/h3-9,12-13H,10H2,1-2H3,(H2,21,25,26)
InChIKeyXBKVGIKWABZDMT-UHFFFAOYSA-N
XLogP2.38
TPSA123.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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)phenyl]phenyl] sulfamate?
The IUPAC name of [4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate (CID 11654142) is [4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate.
What is the SMILES notation for [4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
The canonical SMILES for [4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate is CC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)cc2)c1.
What is the InChIKey of [4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
The InChIKey is XBKVGIKWABZDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-19(2,11-20)17-8-14(10-24-13-22-12-23-24)7-16(9-17)15-3-5-18(6-4-15)27-28(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)phenyl]phenyl] sulfamate?
[4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate has a molecular weight of 397.46 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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)phenyl]phenyl] sulfamate is sourced from PubChem (CID 11654142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).