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

C10H11N3O2S — CID 3073974

IUPAC1-methyl-3-methylsulfonyl-5-phenyl-1,2,4-triazole
SMILESCn1nc(S(C)(=O)=O)nc1-c1ccccc1
InChIInChI=1S/C10H11N3O2S/c1-13-9(8-6-4-3-5-7-8)11-10(12-13)16(2,14)15/h3-7H,1-2H3
InChIKeyFOOBWIHZRUMZLC-UHFFFAOYSA-N
MW237.28 g/mol
LogP0.89
Rot. Bonds2

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

1-methyl-3-methylsulfonyl-5-phenyl-1,2,4-triazole (PubChem CID 3073974) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 1-methyl-3-methylsulfonyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-methylsulfonyl-5-phenyl-1,2,4-triazole
PubChem CID3073974
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name1-methyl-3-methylsulfonyl-5-phenyl-1,2,4-triazole
SMILESCn1nc(S(C)(=O)=O)nc1-c1ccccc1
InChIInChI=1S/C10H11N3O2S/c1-13-9(8-6-4-3-5-7-8)11-10(12-13)16(2,14)15/h3-7H,1-2H3
InChIKeyFOOBWIHZRUMZLC-UHFFFAOYSA-N
XLogP0.89
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-methylsulfonyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 1-methyl-3-methylsulfonyl-5-phenyl-1,2,4-triazole (CID 3073974) is 1-methyl-3-methylsulfonyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-methylsulfonyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-methylsulfonyl-5-phenyl-1,2,4-triazole is Cn1nc(S(C)(=O)=O)nc1-c1ccccc1.
What is the InChIKey of 1-methyl-3-methylsulfonyl-5-phenyl-1,2,4-triazole?
The InChIKey is FOOBWIHZRUMZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-13-9(8-6-4-3-5-7-8)11-10(12-13)16(2,14)15/h3-7H,1-2H3.
What are the key properties of 1-methyl-3-methylsulfonyl-5-phenyl-1,2,4-triazole?
1-methyl-3-methylsulfonyl-5-phenyl-1,2,4-triazole has a molecular weight of 237.28 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-methylsulfonyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 3073974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).