[4-[1-(3,5-difluorophenyl)triazol-4-yl]phenyl] sulfamate

C14H10F2N4O3S — CID 151462704

IUPAC[4-[1-(3,5-difluorophenyl)triazol-4-yl]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(-c2cn(-c3cc(F)cc(F)c3)nn2)cc1
InChIInChI=1S/C14H10F2N4O3S/c15-10-5-11(16)7-12(6-10)20-8-14(18-19-20)9-1-3-13(4-2-9)23-24(17,21)22/h1-8H,(H2,17,21,22)
InChIKeyPIUMPOYUIZUFMN-UHFFFAOYSA-N
MW352.32 g/mol
LogP1.79
Rot. Bonds4

About [4-[1-(3,5-difluorophenyl)triazol-4-yl]phenyl] sulfamate

[4-[1-(3,5-difluorophenyl)triazol-4-yl]phenyl] sulfamate (PubChem CID 151462704) has the molecular formula C14H10F2N4O3S and a molecular weight of 352.32 g/mol. Its IUPAC name is [4-[1-(3,5-difluorophenyl)triazol-4-yl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[1-(3,5-difluorophenyl)triazol-4-yl]phenyl] sulfamate
PubChem CID151462704
Molecular FormulaC14H10F2N4O3S
Molecular Weight352.32 g/mol
Exact Mass352.04
IUPAC Name[4-[1-(3,5-difluorophenyl)triazol-4-yl]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(-c2cn(-c3cc(F)cc(F)c3)nn2)cc1
InChIInChI=1S/C14H10F2N4O3S/c15-10-5-11(16)7-12(6-10)20-8-14(18-19-20)9-1-3-13(4-2-9)23-24(17,21)22/h1-8H,(H2,17,21,22)
InChIKeyPIUMPOYUIZUFMN-UHFFFAOYSA-N
XLogP1.79
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(3,5-difluorophenyl)triazol-4-yl]phenyl] sulfamate?
The IUPAC name of [4-[1-(3,5-difluorophenyl)triazol-4-yl]phenyl] sulfamate (CID 151462704) is [4-[1-(3,5-difluorophenyl)triazol-4-yl]phenyl] sulfamate.
What is the SMILES notation for [4-[1-(3,5-difluorophenyl)triazol-4-yl]phenyl] sulfamate?
The canonical SMILES for [4-[1-(3,5-difluorophenyl)triazol-4-yl]phenyl] sulfamate is NS(=O)(=O)Oc1ccc(-c2cn(-c3cc(F)cc(F)c3)nn2)cc1.
What is the InChIKey of [4-[1-(3,5-difluorophenyl)triazol-4-yl]phenyl] sulfamate?
The InChIKey is PIUMPOYUIZUFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N4O3S/c15-10-5-11(16)7-12(6-10)20-8-14(18-19-20)9-1-3-13(4-2-9)23-24(17,21)22/h1-8H,(H2,17,21,22).
What are the key properties of [4-[1-(3,5-difluorophenyl)triazol-4-yl]phenyl] sulfamate?
[4-[1-(3,5-difluorophenyl)triazol-4-yl]phenyl] sulfamate has a molecular weight of 352.32 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3,5-difluorophenyl)triazol-4-yl]phenyl] sulfamate is sourced from PubChem (CID 151462704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).