1-methylsulfonyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine

C8H16N4O2S — CID 103914670

IUPAC1-methylsulfonyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
SMILESCC(CS(C)(=O)=O)NCc1ncn(C)n1
InChIInChI=1S/C8H16N4O2S/c1-7(5-15(3,13)14)9-4-8-10-6-12(2)11-8/h6-7,9H,4-5H2,1-3H3
InChIKeyNPWCSNQLGDMQAL-UHFFFAOYSA-N
MW232.31 g/mol
LogP-0.66
Rot. Bonds5

About 1-methylsulfonyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine

1-methylsulfonyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine (PubChem CID 103914670) has the molecular formula C8H16N4O2S and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-methylsulfonyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
PubChem CID103914670
Molecular FormulaC8H16N4O2S
Molecular Weight232.31 g/mol
Exact Mass232.10
IUPAC Name1-methylsulfonyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
SMILESCC(CS(C)(=O)=O)NCc1ncn(C)n1
InChIInChI=1S/C8H16N4O2S/c1-7(5-15(3,13)14)9-4-8-10-6-12(2)11-8/h6-7,9H,4-5H2,1-3H3
InChIKeyNPWCSNQLGDMQAL-UHFFFAOYSA-N
XLogP-0.66
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 164639266
N-[(1S)-1-(4-ethyl-1,2,4-triazol-3-yl)ethyl]ethanesulfonamide
CID 164639361
N-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 113545353
N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 114187729
N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 116617989
N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]tetrahydro-2H-thiopyran-4-amine
CID 50971482
1,4-dithiepan-6-yl[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amine
CID 56701451
3-[[3-Hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide
CID 14834934
N-[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-iodopropane-1-sulfonamide
CID 19884211
3-[[3-Hexadecylsulfanyl-3-iodo-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium
CID 56975481
3-Methyl-1-(2-propylsulfonylethyl)-1,2,4-triazole
CID 68301467
2-[2-(1,1-Dioxothiolan-3-yl)-1,2,4-triazol-3-yl]propan-1-imine
CID 123802335

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
The IUPAC name of 1-methylsulfonyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine (CID 103914670) is 1-methylsulfonyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine.
What is the SMILES notation for 1-methylsulfonyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
The canonical SMILES for 1-methylsulfonyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine is CC(CS(C)(=O)=O)NCc1ncn(C)n1.
What is the InChIKey of 1-methylsulfonyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
The InChIKey is NPWCSNQLGDMQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O2S/c1-7(5-15(3,13)14)9-4-8-10-6-12(2)11-8/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 1-methylsulfonyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
1-methylsulfonyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine has a molecular weight of 232.31 g/mol, XLogP of -0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine is sourced from PubChem (CID 103914670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).