1-[2-(benzenesulfinyl)ethyl]-1,2,4-triazole-3-carbonitrile

C11H10N4OS — CID 47241842

IUPAC1-[2-(benzenesulfinyl)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CCS(=O)c2ccccc2)n1
InChIInChI=1S/C11H10N4OS/c12-8-11-13-9-15(14-11)6-7-17(16)10-4-2-1-3-5-10/h1-5,9H,6-7H2
InChIKeyFMYAMGYUIGXQBQ-UHFFFAOYSA-N
MW246.30 g/mol
LogP0.96
Rot. Bonds4

About 1-[2-(benzenesulfinyl)ethyl]-1,2,4-triazole-3-carbonitrile

1-[2-(benzenesulfinyl)ethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 47241842) has the molecular formula C11H10N4OS and a molecular weight of 246.30 g/mol. Its IUPAC name is 1-[2-(benzenesulfinyl)ethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(benzenesulfinyl)ethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID47241842
Molecular FormulaC11H10N4OS
Molecular Weight246.30 g/mol
Exact Mass246.06
IUPAC Name1-[2-(benzenesulfinyl)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CCS(=O)c2ccccc2)n1
InChIInChI=1S/C11H10N4OS/c12-8-11-13-9-15(14-11)6-7-17(16)10-4-2-1-3-5-10/h1-5,9H,6-7H2
InChIKeyFMYAMGYUIGXQBQ-UHFFFAOYSA-N
XLogP0.96
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-1,2,4-triazole-3-carbonitrile (CID 47241842) is 1-[2-(benzenesulfinyl)ethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-(benzenesulfinyl)ethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-(benzenesulfinyl)ethyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CCS(=O)c2ccccc2)n1.
What is the InChIKey of 1-[2-(benzenesulfinyl)ethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is FMYAMGYUIGXQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS/c12-8-11-13-9-15(14-11)6-7-17(16)10-4-2-1-3-5-10/h1-5,9H,6-7H2.
What are the key properties of 1-[2-(benzenesulfinyl)ethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-(benzenesulfinyl)ethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 246.30 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfinyl)ethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 47241842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).