5-methyl-3-[(2-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole

C11H13N3O2S — CID 99801676

IUPAC5-methyl-3-[(2-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole
SMILESCc1nc(S(=O)(=O)Cc2ccccc2C)n[nH]1
InChIInChI=1S/C11H13N3O2S/c1-8-5-3-4-6-10(8)7-17(15,16)11-12-9(2)13-14-11/h3-6H,7H2,1-2H3,(H,12,13,14)
InChIKeyPIEJCGZMACQWSY-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.40
Rot. Bonds3

About 5-methyl-3-[(2-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole

5-methyl-3-[(2-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole (PubChem CID 99801676) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-methyl-3-[(2-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[(2-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole
PubChem CID99801676
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name5-methyl-3-[(2-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole
SMILESCc1nc(S(=O)(=O)Cc2ccccc2C)n[nH]1
InChIInChI=1S/C11H13N3O2S/c1-8-5-3-4-6-10(8)7-17(15,16)11-12-9(2)13-14-11/h3-6H,7H2,1-2H3,(H,12,13,14)
InChIKeyPIEJCGZMACQWSY-UHFFFAOYSA-N
XLogP1.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethoxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfonylmethyl]pyridine
CID 167772446
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4-methyl-5-[(2-methylphenyl)methylsulfonyl]thiadiazole
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3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
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CID 19119662
N-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)methanesulfonamide
CID 38005786
3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 159828383
1-ethyl-2-methylbenzene;sulfamide
CID 67800161
N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-1-(2-methylphenyl)methanesulfonamide
CID 110416275
1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one
CID 94779610
N-(4-bromophenyl)-5-chloro-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
CID 19119637

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[(2-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole (CID 99801676) is 5-methyl-3-[(2-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[(2-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[(2-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole is Cc1nc(S(=O)(=O)Cc2ccccc2C)n[nH]1.
What is the InChIKey of 5-methyl-3-[(2-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
The InChIKey is PIEJCGZMACQWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-8-5-3-4-6-10(8)7-17(15,16)11-12-9(2)13-14-11/h3-6H,7H2,1-2H3,(H,12,13,14).
What are the key properties of 5-methyl-3-[(2-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
5-methyl-3-[(2-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole has a molecular weight of 251.31 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole is sourced from PubChem (CID 99801676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).