4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide

C16H13N5O3S — CID 167745926

IUPAC4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide
SMILESN#Cc1ccccc1OCc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C16H13N5O3S/c17-9-12-3-1-2-4-16(12)24-11-13-10-21(20-19-13)14-5-7-15(8-6-14)25(18,22)23/h1-8,10H,11H2,(H2,18,22,23)
InChIKeyIDBXPVJONMEKIB-UHFFFAOYSA-N
MW355.38 g/mol
LogP1.37
Rot. Bonds5

About 4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide

4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide (PubChem CID 167745926) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide
PubChem CID167745926
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC Name4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide
SMILESN#Cc1ccccc1OCc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C16H13N5O3S/c17-9-12-3-1-2-4-16(12)24-11-13-10-21(20-19-13)14-5-7-15(8-6-14)25(18,22)23/h1-8,10H,11H2,(H2,18,22,23)
InChIKeyIDBXPVJONMEKIB-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide (CID 167745926) is 4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide is N#Cc1ccccc1OCc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1.
What is the InChIKey of 4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is IDBXPVJONMEKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c17-9-12-3-1-2-4-16(12)24-11-13-10-21(20-19-13)14-5-7-15(8-6-14)25(18,22)23/h1-8,10H,11H2,(H2,18,22,23).
What are the key properties of 4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide?
4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 355.38 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 167745926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).