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

C16H13N5O3S — CID 45141367

IUPAC[4-[3-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
SMILESN#Cc1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)cc2)c1
InChIInChI=1S/C16H13N5O3S/c17-8-12-5-13(9-21-11-19-10-20-21)7-15(6-12)14-1-3-16(4-2-14)24-25(18,22)23/h1-7,10-11H,9H2,(H2,18,22,23)
InChIKeyQASDJMZDWWGTMO-UHFFFAOYSA-N
MW355.38 g/mol
LogP1.45
Rot. Bonds5

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

[4-[3-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate (PubChem CID 45141367) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is [4-[3-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[3-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
PubChem CID45141367
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC Name[4-[3-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
SMILESN#Cc1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)cc2)c1
InChIInChI=1S/C16H13N5O3S/c17-8-12-5-13(9-21-11-19-10-20-21)7-15(6-12)14-1-3-16(4-2-14)24-25(18,22)23/h1-7,10-11H,9H2,(H2,18,22,23)
InChIKeyQASDJMZDWWGTMO-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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Related Compounds

3-Chloro-2'-Cyano-5'-(1h-1,2,4-Triazol-1-Ylmethyl)biphenyl-4-Yl Sulfamate
CID 44521066
(3-{[3-(sulfamoyloxy)phenyl](1H-1,2,4-triazol-1-yl)methyl}phenyl) sulfamate
CID 11611589
(4-{[4-(sulfamoyloxy)phenyl](1H-1,2,4-triazol-1-yl)methyl}phenyl) sulfamate
CID 15949288
5-((1H-1,2,4-triazol-1-yl)methyl)-4'-hydroxybiphenyl-2-carbonitrile
CID 23585722
5'-((1H-1,2,4-triazol-1-yl)methyl)-2'-cyanobiphenyl-4-yl dimethylsulfamate
CID 45140954
5''-((1H-1,2,4-triazol-1-yl)methyl)-4-chloro-2''-cyanobiphenyl-3-yl sulfamate
CID 45141154
[2-Chloro-4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
CID 45141604
4-[(4-hydroxyphenyl)(1H-1,2,4-triazol-1-yl)methyl]benzonitrile
CID 15079867
{4-[(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]phenyl} sulfamate
CID 24901645
Sulfamic acid, 2-bromo-4-[(4-cyanophenyl)-1H-1,2,4-triazol-1-ylmethyl]phenyl ester
CID 24901647
{2-bromo-4-[(R)-(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]phenyl} sulfamate
CID 24901648
{2-bromo-4-[(S)-(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]phenyl} sulfamate
CID 24901649

Frequently Asked Questions

What is the IUPAC name of [4-[3-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
The IUPAC name of [4-[3-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate (CID 45141367) is [4-[3-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate.
What is the SMILES notation for [4-[3-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
The canonical SMILES for [4-[3-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate is N#Cc1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)cc2)c1.
What is the InChIKey of [4-[3-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
The InChIKey is QASDJMZDWWGTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c17-8-12-5-13(9-21-11-19-10-20-21)7-15(6-12)14-1-3-16(4-2-14)24-25(18,22)23/h1-7,10-11H,9H2,(H2,18,22,23).
What are the key properties of [4-[3-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate?
[4-[3-cyano-5-(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-[3-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate is sourced from PubChem (CID 45141367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).