N-[2-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide

C14H18N4O4S — CID 74236149

IUPACN-[2-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide
SMILESCN(CCc1ncnn1Cc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C14H18N4O4S/c1-17(23(2,19)20)6-5-14-15-9-16-18(14)8-11-3-4-12-13(7-11)22-10-21-12/h3-4,7,9H,5-6,8,10H2,1-2H3
InChIKeyKMFUPTKOKKODJH-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.49
Rot. Bonds6

About N-[2-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide

N-[2-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide (PubChem CID 74236149) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[2-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide
PubChem CID74236149
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC NameN-[2-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide
SMILESCN(CCc1ncnn1Cc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C14H18N4O4S/c1-17(23(2,19)20)6-5-14-15-9-16-18(14)8-11-3-4-12-13(7-11)22-10-21-12/h3-4,7,9H,5-6,8,10H2,1-2H3
InChIKeyKMFUPTKOKKODJH-UHFFFAOYSA-N
XLogP0.49
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[2-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
CID 74234017
4-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-5-methyl-1,3-oxazole
CID 74249128
1-(1,3-benzodioxol-5-yl)-N-(dimethylsulfamoyl)-N-methylmethanamine
CID 35312180
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706499
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 163310893
1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole
CID 45097499
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 1085603
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide
CID 47395008
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 109001489
1'-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]
CID 131669760

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide (CID 74236149) is N-[2-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide is CN(CCc1ncnn1Cc1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of N-[2-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide?
The InChIKey is KMFUPTKOKKODJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-17(23(2,19)20)6-5-14-15-9-16-18(14)8-11-3-4-12-13(7-11)22-10-21-12/h3-4,7,9H,5-6,8,10H2,1-2H3.
What are the key properties of N-[2-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide?
N-[2-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide has a molecular weight of 338.39 g/mol, XLogP of 0.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 74236149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).