4-[2-cyano-3-(sulfamoylamino)phenyl]-1-(2-methoxyethyl)triazole

C12H14N6O3S — CID 67399586

IUPAC4-[2-cyano-3-(sulfamoylamino)phenyl]-1-(2-methoxyethyl)triazole
SMILESCOCCn1cc(-c2cccc(NS(N)(=O)=O)c2C#N)nn1
InChIInChI=1S/C12H14N6O3S/c1-21-6-5-18-8-12(15-17-18)9-3-2-4-11(10(9)7-13)16-22(14,19)20/h2-4,8,16H,5-6H2,1H3,(H2,14,19,20)
InChIKeyNNUALZIRDOTIGG-UHFFFAOYSA-N
MW322.35 g/mol
LogP0.08
Rot. Bonds6

About 4-[2-cyano-3-(sulfamoylamino)phenyl]-1-(2-methoxyethyl)triazole

4-[2-cyano-3-(sulfamoylamino)phenyl]-1-(2-methoxyethyl)triazole (PubChem CID 67399586) has the molecular formula C12H14N6O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is 4-[2-cyano-3-(sulfamoylamino)phenyl]-1-(2-methoxyethyl)triazole.

Molecular Properties

Compound Name4-[2-cyano-3-(sulfamoylamino)phenyl]-1-(2-methoxyethyl)triazole
PubChem CID67399586
Molecular FormulaC12H14N6O3S
Molecular Weight322.35 g/mol
Exact Mass322.08
IUPAC Name4-[2-cyano-3-(sulfamoylamino)phenyl]-1-(2-methoxyethyl)triazole
SMILESCOCCn1cc(-c2cccc(NS(N)(=O)=O)c2C#N)nn1
InChIInChI=1S/C12H14N6O3S/c1-21-6-5-18-8-12(15-17-18)9-3-2-4-11(10(9)7-13)16-22(14,19)20/h2-4,8,16H,5-6H2,1H3,(H2,14,19,20)
InChIKeyNNUALZIRDOTIGG-UHFFFAOYSA-N
XLogP0.08
TPSA135.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-3-(sulfamoylamino)phenyl]-1-(2-methoxyethyl)triazole?
The IUPAC name of 4-[2-cyano-3-(sulfamoylamino)phenyl]-1-(2-methoxyethyl)triazole (CID 67399586) is 4-[2-cyano-3-(sulfamoylamino)phenyl]-1-(2-methoxyethyl)triazole.
What is the SMILES notation for 4-[2-cyano-3-(sulfamoylamino)phenyl]-1-(2-methoxyethyl)triazole?
The canonical SMILES for 4-[2-cyano-3-(sulfamoylamino)phenyl]-1-(2-methoxyethyl)triazole is COCCn1cc(-c2cccc(NS(N)(=O)=O)c2C#N)nn1.
What is the InChIKey of 4-[2-cyano-3-(sulfamoylamino)phenyl]-1-(2-methoxyethyl)triazole?
The InChIKey is NNUALZIRDOTIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3S/c1-21-6-5-18-8-12(15-17-18)9-3-2-4-11(10(9)7-13)16-22(14,19)20/h2-4,8,16H,5-6H2,1H3,(H2,14,19,20).
What are the key properties of 4-[2-cyano-3-(sulfamoylamino)phenyl]-1-(2-methoxyethyl)triazole?
4-[2-cyano-3-(sulfamoylamino)phenyl]-1-(2-methoxyethyl)triazole has a molecular weight of 322.35 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-3-(sulfamoylamino)phenyl]-1-(2-methoxyethyl)triazole is sourced from PubChem (CID 67399586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).