3-ethylsulfinyl-4-methyl-5-phenyl-1,2,4-triazole

C11H13N3OS — CID 3087997

IUPAC3-ethylsulfinyl-4-methyl-5-phenyl-1,2,4-triazole
SMILESCCS(=O)c1nnc(-c2ccccc2)n1C
InChIInChI=1S/C11H13N3OS/c1-3-16(15)11-13-12-10(14(11)2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyJUJXNKZIVWCWOZ-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.61
Rot. Bonds3

About 3-ethylsulfinyl-4-methyl-5-phenyl-1,2,4-triazole

3-ethylsulfinyl-4-methyl-5-phenyl-1,2,4-triazole (PubChem CID 3087997) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-ethylsulfinyl-4-methyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-ethylsulfinyl-4-methyl-5-phenyl-1,2,4-triazole
PubChem CID3087997
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name3-ethylsulfinyl-4-methyl-5-phenyl-1,2,4-triazole
SMILESCCS(=O)c1nnc(-c2ccccc2)n1C
InChIInChI=1S/C11H13N3OS/c1-3-16(15)11-13-12-10(14(11)2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyJUJXNKZIVWCWOZ-UHFFFAOYSA-N
XLogP1.61
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfinyl-4-methyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-ethylsulfinyl-4-methyl-5-phenyl-1,2,4-triazole (CID 3087997) is 3-ethylsulfinyl-4-methyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-ethylsulfinyl-4-methyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-ethylsulfinyl-4-methyl-5-phenyl-1,2,4-triazole is CCS(=O)c1nnc(-c2ccccc2)n1C.
What is the InChIKey of 3-ethylsulfinyl-4-methyl-5-phenyl-1,2,4-triazole?
The InChIKey is JUJXNKZIVWCWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-3-16(15)11-13-12-10(14(11)2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of 3-ethylsulfinyl-4-methyl-5-phenyl-1,2,4-triazole?
3-ethylsulfinyl-4-methyl-5-phenyl-1,2,4-triazole has a molecular weight of 235.31 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfinyl-4-methyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 3087997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).