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

C15H14N4O3S — CID 23585518

IUPAC[4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(-c2cccc(Cn3cncn3)c2)cc1
InChIInChI=1S/C15H14N4O3S/c16-23(20,21)22-15-6-4-13(5-7-15)14-3-1-2-12(8-14)9-19-11-17-10-18-19/h1-8,10-11H,9H2,(H2,16,20,21)
InChIKeySUSMCLCTMUFHTQ-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.58
Rot. Bonds5

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

[4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate (PubChem CID 23585518) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is [4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
PubChem CID23585518
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name[4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(-c2cccc(Cn3cncn3)c2)cc1
InChIInChI=1S/C15H14N4O3S/c16-23(20,21)22-15-6-4-13(5-7-15)14-3-1-2-12(8-14)9-19-11-17-10-18-19/h1-8,10-11H,9H2,(H2,16,20,21)
InChIKeySUSMCLCTMUFHTQ-UHFFFAOYSA-N
XLogP1.58
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
The IUPAC name of [4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate (CID 23585518) is [4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate.
What is the SMILES notation for [4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
The canonical SMILES for [4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate is NS(=O)(=O)Oc1ccc(-c2cccc(Cn3cncn3)c2)cc1.
What is the InChIKey of [4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
The InChIKey is SUSMCLCTMUFHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c16-23(20,21)22-15-6-4-13(5-7-15)14-3-1-2-12(8-14)9-19-11-17-10-18-19/h1-8,10-11H,9H2,(H2,16,20,21).
What are the key properties of [4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
[4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate has a molecular weight of 330.37 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate is sourced from PubChem (CID 23585518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).