N-methyl-N-[2-methyl-4-(2H-triazol-4-yl)butan-2-yl]methanesulfonamide

C9H18N4O2S — CID 123591257

IUPACN-methyl-N-[2-methyl-4-(2H-triazol-4-yl)butan-2-yl]methanesulfonamide
SMILESCN(C(C)(C)CCc1cn[nH]n1)S(C)(=O)=O
InChIInChI=1S/C9H18N4O2S/c1-9(2,13(3)16(4,14)15)6-5-8-7-10-12-11-8/h7H,5-6H2,1-4H3,(H,10,11,12)
InChIKeyLWMOHLDBXUTCOM-UHFFFAOYSA-N
MW246.34 g/mol
LogP0.41
Rot. Bonds5

About N-methyl-N-[2-methyl-4-(2H-triazol-4-yl)butan-2-yl]methanesulfonamide

N-methyl-N-[2-methyl-4-(2H-triazol-4-yl)butan-2-yl]methanesulfonamide (PubChem CID 123591257) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is N-methyl-N-[2-methyl-4-(2H-triazol-4-yl)butan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-methyl-4-(2H-triazol-4-yl)butan-2-yl]methanesulfonamide
PubChem CID123591257
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC NameN-methyl-N-[2-methyl-4-(2H-triazol-4-yl)butan-2-yl]methanesulfonamide
SMILESCN(C(C)(C)CCc1cn[nH]n1)S(C)(=O)=O
InChIInChI=1S/C9H18N4O2S/c1-9(2,13(3)16(4,14)15)6-5-8-7-10-12-11-8/h7H,5-6H2,1-4H3,(H,10,11,12)
InChIKeyLWMOHLDBXUTCOM-UHFFFAOYSA-N
XLogP0.41
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-methyl-4-(2H-triazol-4-yl)butan-2-yl]methanesulfonamide?
The IUPAC name of N-methyl-N-[2-methyl-4-(2H-triazol-4-yl)butan-2-yl]methanesulfonamide (CID 123591257) is N-methyl-N-[2-methyl-4-(2H-triazol-4-yl)butan-2-yl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-methyl-4-(2H-triazol-4-yl)butan-2-yl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[2-methyl-4-(2H-triazol-4-yl)butan-2-yl]methanesulfonamide is CN(C(C)(C)CCc1cn[nH]n1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[2-methyl-4-(2H-triazol-4-yl)butan-2-yl]methanesulfonamide?
The InChIKey is LWMOHLDBXUTCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-9(2,13(3)16(4,14)15)6-5-8-7-10-12-11-8/h7H,5-6H2,1-4H3,(H,10,11,12).
What are the key properties of N-methyl-N-[2-methyl-4-(2H-triazol-4-yl)butan-2-yl]methanesulfonamide?
N-methyl-N-[2-methyl-4-(2H-triazol-4-yl)butan-2-yl]methanesulfonamide has a molecular weight of 246.34 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-methyl-4-(2H-triazol-4-yl)butan-2-yl]methanesulfonamide is sourced from PubChem (CID 123591257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).