1-methyl-5-[(4-methylphenyl)methylsulfonyl]-1,2,4-triazole

C11H13N3O2S — CID 86792409

IUPAC1-methyl-5-[(4-methylphenyl)methylsulfonyl]-1,2,4-triazole
SMILESCc1ccc(CS(=O)(=O)c2ncnn2C)cc1
InChIInChI=1S/C11H13N3O2S/c1-9-3-5-10(6-4-9)7-17(15,16)11-12-8-13-14(11)2/h3-6,8H,7H2,1-2H3
InChIKeyHSYBAXWPVVKZGP-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.10
Rot. Bonds3

About 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-1,2,4-triazole

1-methyl-5-[(4-methylphenyl)methylsulfonyl]-1,2,4-triazole (PubChem CID 86792409) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-[(4-methylphenyl)methylsulfonyl]-1,2,4-triazole
PubChem CID86792409
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name1-methyl-5-[(4-methylphenyl)methylsulfonyl]-1,2,4-triazole
SMILESCc1ccc(CS(=O)(=O)c2ncnn2C)cc1
InChIInChI=1S/C11H13N3O2S/c1-9-3-5-10(6-4-9)7-17(15,16)11-12-8-13-14(11)2/h3-6,8H,7H2,1-2H3
InChIKeyHSYBAXWPVVKZGP-UHFFFAOYSA-N
XLogP1.10
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-1,2,4-triazole?
The IUPAC name of 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-1,2,4-triazole (CID 86792409) is 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-1,2,4-triazole is Cc1ccc(CS(=O)(=O)c2ncnn2C)cc1.
What is the InChIKey of 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-1,2,4-triazole?
The InChIKey is HSYBAXWPVVKZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-9-3-5-10(6-4-9)7-17(15,16)11-12-8-13-14(11)2/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-1,2,4-triazole?
1-methyl-5-[(4-methylphenyl)methylsulfonyl]-1,2,4-triazole has a molecular weight of 251.31 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-1,2,4-triazole is sourced from PubChem (CID 86792409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).