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

C10H11N3OS — CID 3073973

IUPAC1-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole
SMILESCn1nc(S(C)=O)nc1-c1ccccc1
InChIInChI=1S/C10H11N3OS/c1-13-9(8-6-4-3-5-7-8)11-10(12-13)15(2)14/h3-7H,1-2H3
InChIKeyTUASVPSCTYLACT-UHFFFAOYSA-N
MW221.29 g/mol
LogP1.22
Rot. Bonds2

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

1-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole (PubChem CID 3073973) has the molecular formula C10H11N3OS and a molecular weight of 221.29 g/mol. Its IUPAC name is 1-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole
PubChem CID3073973
Molecular FormulaC10H11N3OS
Molecular Weight221.29 g/mol
Exact Mass221.06
IUPAC Name1-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole
SMILESCn1nc(S(C)=O)nc1-c1ccccc1
InChIInChI=1S/C10H11N3OS/c1-13-9(8-6-4-3-5-7-8)11-10(12-13)15(2)14/h3-7H,1-2H3
InChIKeyTUASVPSCTYLACT-UHFFFAOYSA-N
XLogP1.22
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 1-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole (CID 3073973) is 1-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole is Cn1nc(S(C)=O)nc1-c1ccccc1.
What is the InChIKey of 1-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole?
The InChIKey is TUASVPSCTYLACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-13-9(8-6-4-3-5-7-8)11-10(12-13)15(2)14/h3-7H,1-2H3.
What are the key properties of 1-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole?
1-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole has a molecular weight of 221.29 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 3073973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).