N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-1-methylsulfonylmethanesulfonamide

C12H16N4O4S2 — CID 2738938

IUPACN-[(5-methyl-2-phenyltriazol-4-yl)methyl]-1-methylsulfonylmethanesulfonamide
SMILESCc1nn(-c2ccccc2)nc1CNS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C12H16N4O4S2/c1-10-12(8-13-22(19,20)9-21(2,17)18)15-16(14-10)11-6-4-3-5-7-11/h3-7,13H,8-9H2,1-2H3
InChIKeyQLJJMYCRGHPIQR-UHFFFAOYSA-N
MW344.42 g/mol
LogP-0.00
Rot. Bonds6

About N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-1-methylsulfonylmethanesulfonamide

N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-1-methylsulfonylmethanesulfonamide (PubChem CID 2738938) has the molecular formula C12H16N4O4S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[(5-methyl-2-phenyltriazol-4-yl)methyl]-1-methylsulfonylmethanesulfonamide
PubChem CID2738938
Molecular FormulaC12H16N4O4S2
Molecular Weight344.42 g/mol
Exact Mass344.06
IUPAC NameN-[(5-methyl-2-phenyltriazol-4-yl)methyl]-1-methylsulfonylmethanesulfonamide
SMILESCc1nn(-c2ccccc2)nc1CNS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C12H16N4O4S2/c1-10-12(8-13-22(19,20)9-21(2,17)18)15-16(14-10)11-6-4-3-5-7-11/h3-7,13H,8-9H2,1-2H3
InChIKeyQLJJMYCRGHPIQR-UHFFFAOYSA-N
XLogP-0.00
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-1-methylsulfonylmethanesulfonamide (CID 2738938) is N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-1-methylsulfonylmethanesulfonamide is Cc1nn(-c2ccccc2)nc1CNS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is QLJJMYCRGHPIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S2/c1-10-12(8-13-22(19,20)9-21(2,17)18)15-16(14-10)11-6-4-3-5-7-11/h3-7,13H,8-9H2,1-2H3.
What are the key properties of N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-1-methylsulfonylmethanesulfonamide?
N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 344.42 g/mol, XLogP of -0.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 2738938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).