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

C16H13N5O3S — CID 11581191

IUPAC[4-[4-cyano-3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
SMILESN#Cc1ccc(-c2ccc(OS(N)(=O)=O)cc2)cc1Cn1cncn1
InChIInChI=1S/C16H13N5O3S/c17-8-14-2-1-13(7-15(14)9-21-11-19-10-20-21)12-3-5-16(6-4-12)24-25(18,22)23/h1-7,10-11H,9H2,(H2,18,22,23)
InChIKeyWWRCRHIFZODGAF-UHFFFAOYSA-N
MW355.38 g/mol
LogP1.45
Rot. Bonds5

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

[4-[4-cyano-3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate (PubChem CID 11581191) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is [4-[4-cyano-3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[4-cyano-3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
PubChem CID11581191
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC Name[4-[4-cyano-3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
SMILESN#Cc1ccc(-c2ccc(OS(N)(=O)=O)cc2)cc1Cn1cncn1
InChIInChI=1S/C16H13N5O3S/c17-8-14-2-1-13(7-15(14)9-21-11-19-10-20-21)12-3-5-16(6-4-12)24-25(18,22)23/h1-7,10-11H,9H2,(H2,18,22,23)
InChIKeyWWRCRHIFZODGAF-UHFFFAOYSA-N
XLogP1.45
TPSA123.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-cyano-3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
The IUPAC name of [4-[4-cyano-3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate (CID 11581191) is [4-[4-cyano-3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate.
What is the SMILES notation for [4-[4-cyano-3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
The canonical SMILES for [4-[4-cyano-3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate is N#Cc1ccc(-c2ccc(OS(N)(=O)=O)cc2)cc1Cn1cncn1.
What is the InChIKey of [4-[4-cyano-3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
The InChIKey is WWRCRHIFZODGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c17-8-14-2-1-13(7-15(14)9-21-11-19-10-20-21)12-3-5-16(6-4-12)24-25(18,22)23/h1-7,10-11H,9H2,(H2,18,22,23).
What are the key properties of [4-[4-cyano-3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
[4-[4-cyano-3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate has a molecular weight of 355.38 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-cyano-3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate is sourced from PubChem (CID 11581191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).