[4-[1-(3-fluorophenyl)triazol-4-yl]phenyl] sulfamate

C14H11FN4O3S — CID 156521655

IUPAC[4-[1-(3-fluorophenyl)triazol-4-yl]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(-c2cn(-c3cccc(F)c3)nn2)cc1
InChIInChI=1S/C14H11FN4O3S/c15-11-2-1-3-12(8-11)19-9-14(17-18-19)10-4-6-13(7-5-10)22-23(16,20)21/h1-9H,(H2,16,20,21)
InChIKeyKWXRUDODIQKRIV-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.66
Rot. Bonds4

About [4-[1-(3-fluorophenyl)triazol-4-yl]phenyl] sulfamate

[4-[1-(3-fluorophenyl)triazol-4-yl]phenyl] sulfamate (PubChem CID 156521655) has the molecular formula C14H11FN4O3S and a molecular weight of 334.33 g/mol. Its IUPAC name is [4-[1-(3-fluorophenyl)triazol-4-yl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[1-(3-fluorophenyl)triazol-4-yl]phenyl] sulfamate
PubChem CID156521655
Molecular FormulaC14H11FN4O3S
Molecular Weight334.33 g/mol
Exact Mass334.05
IUPAC Name[4-[1-(3-fluorophenyl)triazol-4-yl]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(-c2cn(-c3cccc(F)c3)nn2)cc1
InChIInChI=1S/C14H11FN4O3S/c15-11-2-1-3-12(8-11)19-9-14(17-18-19)10-4-6-13(7-5-10)22-23(16,20)21/h1-9H,(H2,16,20,21)
InChIKeyKWXRUDODIQKRIV-UHFFFAOYSA-N
XLogP1.66
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-fluorophenyl)triazol-4-yl]phenyl] sulfamate?
The IUPAC name of [4-[1-(3-fluorophenyl)triazol-4-yl]phenyl] sulfamate (CID 156521655) is [4-[1-(3-fluorophenyl)triazol-4-yl]phenyl] sulfamate.
What is the SMILES notation for [4-[1-(3-fluorophenyl)triazol-4-yl]phenyl] sulfamate?
The canonical SMILES for [4-[1-(3-fluorophenyl)triazol-4-yl]phenyl] sulfamate is NS(=O)(=O)Oc1ccc(-c2cn(-c3cccc(F)c3)nn2)cc1.
What is the InChIKey of [4-[1-(3-fluorophenyl)triazol-4-yl]phenyl] sulfamate?
The InChIKey is KWXRUDODIQKRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O3S/c15-11-2-1-3-12(8-11)19-9-14(17-18-19)10-4-6-13(7-5-10)22-23(16,20)21/h1-9H,(H2,16,20,21).
What are the key properties of [4-[1-(3-fluorophenyl)triazol-4-yl]phenyl] sulfamate?
[4-[1-(3-fluorophenyl)triazol-4-yl]phenyl] sulfamate has a molecular weight of 334.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-fluorophenyl)triazol-4-yl]phenyl] sulfamate is sourced from PubChem (CID 156521655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).